Basic information
- Name:
Carbamic acid,N-(3R)-3-pyrrolidinyl-, 1,1-dimethylethyl ester
- Superlist Name:
- (R)-3-(Boc-amino)pyrrolidine
- CAS No.:
122536-77-0
- Molecular Structure:
- Formula:
- C9H18N2O2
- Molecular Weight:
- 186.25
- Synonyms:
- Carbamicacid, (3R)-3-pyrrolidinyl-, 1,1-dimethylethyl ester (9CI);(3R)-(+)-3-Bocaminopyrrolidine;(3R)-(+)-3-[(tert-Butoxycarbonyl)amino]pyrrolidine;(3R)-3-(N-tert-Butoxycarbonylamino)pyrrolidine;(Pyrrolidin-3-yl)carbamic acid(R)-tert-butyl ester;(R)-(+)-3-[N-(tert-Butyloxycarbonyl)amino]pyrrolidine;(R)-(Pyrrolidin-3-yl)carbamic acid tert-butyl ester;(R)-3-(tert-Butoxycarbonylamino)pyrrolidine;(R)-Pyrrolidin-3-ylcarbamic acidtert-butyl ester;(R)-tert-Butyl (pyrrolidin-3-yl)carbamate;tert-Butyl ((3R)-pyrrolidin-3-yl)carbamate;
- Density:
- 1.04 g/cm3
- Melting Point:
- 50 °C
- Boiling Point:
- 286.4 °C at 760mmHg
- Flash Point:
- 127 °C
- Solubility:
- soluble in water
- Appearance:
- White or cream-colored powder
- Hazard Symbols:
Xi,
C- Risk Codes:
- 36/37/38
- Safety Description:
- 26 Details
- Transport Information:
- UN 3259
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Specification
The IUPAC name of (R)-3-(Boc-Amino)Pyrrolidine is tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate. With the CAS registry number 122536-77-0, it is also named as (3R)-(+)-(tert-Butoxycarbonylamino)pyrrolidine. The product's categories are N-BOC; Imidazoles, Pyrroles, Pyrazoles, Pyrrolidines; Pharmacetical; Pyrrole & Pyrrolidine & Pyrroline; Heterocyclic Compounds; Benzenes; 3-Aminopyrrolidines; Amines (Chiral); Chiral 3-Aminopyrrolidines; Chiral Building Blocks; Synthetic Organic Chemistry. It is white or cream-colored powder which is sensitive to air. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of (R)-3-(Boc-Amino)Pyrrolidine can be summarized as: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.15; (4)ACD/LogD (pH 7.4): -1.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.48; (13)Molar Refractivity: 50.81 cm3; (14)Molar Volume: 178.7 cm3; (15)Polarizability: 20.14×10-24 cm3; (16)Surface Tension: 35.7 dyne/cm; (17)Enthalpy of Vaporization: 52.56 kJ/mol; (18)Vapour Pressure: 0.00264 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 186.136828; (22)MonoIsotopic Mass: 186.136828; (23)Topological Polar Surface Area: 50.4; (24)Heavy Atom Count: 13; (25)Complexity: 187; (26)Defined Atom StereoCenter Count: 1.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC(C)(C)C)N[C@@H]1CCNC1
2. InChI:InChI=1/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)/t7-/m1/s1
3. InChIKey:DQQJBEAXSOOCPG-SSDOTTSWBO
