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Basic Information
CAS No.: 174060-98-1
Name: (S)-N-Boc-3,3-dimethylpyrrolidine-2-carboxylic acid
Article Data: 5
Molecular Structure:
Molecular Structure of 174060-98-1 ((S)-N-Boc-3,3-dimethylpyrrolidine-2-carboxylic acid)
Formula: C12H21NO4
Molecular Weight: 243.303
Synonyms: 1,2-Pyrrolidinedicarboxylicacid, 3,3-dimethyl-, 1-(1,1-dimethylethyl) ester, (S)-;
Density: 1.118 g/cm3
Boiling Point: 345.127 °C at 760 mmHg
Flash Point: 162.527 °C
Appearance: White Solid
PSA: 66.84000
LogP: 2.04450
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Specification

The (S)-N-Boc-3,3-dimethylpyrrolidine-2-carboxylic acid is an organic compound with the formula C12H21NO4. The systematic/IUPAC name of this chemical is 1-(tert-butoxycarbonyl)-3,3-dimethyl-L-proline. With the CAS registry number 174060-98-1, it is also named as 1,2-pyrrolidinedicarboxylic acid, 3,3-dimethyl-, 1-(1,1-dimethylethyl) ester, (2S)-. The product's categories are Amino Acids 13C, 2H, 15N; Amino Acids & Derivatives; Chiral Reagents.

Physical properties about (S)-N-Boc-3,3-dimethylpyrrolidine-2-carboxylic acid are: (1)ACD/LogP: 2.15; (2)ACD/LogD (pH 7.4): -2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 6; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 66.84 Å2; (11)Index of Refraction: 1.484; (12)Molar Refractivity: 62.257 cm3; (13)Molar Volume: 217.623 cm3; (14)Polarizability: 24.681×10-24cm3; (15)Surface Tension: 39.521 dyne/cm; (16)Density: 1.118 g/cm3; (17)Flash Point: 162.527 °C; (18)Enthalpy of Vaporization: 64.74 kJ/mol; (19)Boiling Point: 345.127 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@H](C(=O)O)C(CC1)(C)C
(2)InChI: InChI=1/C12H21NO4/c1-11(2,3)17-10(16)13-7-6-12(4,5)8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m1/s1
(3)InChIKey: FVTWJYOGVFLUNJ-MRVPVSSYBR
(4)Std. InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-6-12(4,5)8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m1/s1
(5)Std. InChIKey: FVTWJYOGVFLUNJ-MRVPVSSYSA-N