CAS No.213316-49-5,(1R,2S)-1-BOC-AMINO-2-VINYLCYCLOPROPANECARBOXYLIC ACID ETHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	213316-49-5
Name:	(1R,2S)-1-BOC-AMINO-2-VINYLCYCLOPROPANECARBOXYLIC ACID ETHYL ESTER
Article Data:	29

Formula:	C₁₃H₂₁NO₄
Molecular Weight:	255.314
Synonyms:	(1R,2S)-1-[[(tert-Butoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic acid ethyl ester;
EINECS:	1533716-785-6
Density:	1.084 g/cm³
Boiling Point:	328.42 °C at 760 mmHg
Flash Point:	152.423 °C
PSA:	64.63000
LogP:	2.40980

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Specification

The systematic name of (1R,2S)-1-[[(tert-Butoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic acid ethyl ester is ethyl (1R,2S)-1-[(tert-butoxycarbonyl)amino]-2-ethenylcyclopropanecarboxylate. With the CAS registry number 213316-49-5, it is also named as Cyclopropanecarboxylicacid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]-2-ethenyl-, ethyl ester,(1R,2S)-rel-. The product's category is amino acid derivatives. Its molecular formula is C₁₃H₂₁NO₄ and its molecular weight is 255.31.

The other characteristics of (1R,2S)-1-[[(tert-Butoxy)carbonyl]amino]-2-ethenyl-cyclopropanecarboxylic acid ethyl ester can be summarized as: (1)ACD/LogP: 2.49 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 3 ; (4)ACD/LogD (pH 7.4): 3 ; (5)ACD/BCF (pH 5.5): 76 ; (6)ACD/BCF (pH 7.4): 76 ; (7)ACD/KOC (pH 5.5): 770 ; (8)ACD/KOC (pH 7.4): 770 ; (9)H bond acceptors: 5 ; (10)H bond donors: 1 ; (11)Freely Rotating Bonds: 7 ; (12)Index of Refraction: 1.484 ; (13)Molar Refractivity: 67.32 cm³ ; (14)Molar Volume: 235.469 cm³ ; (15)Surface Tension: 36.844 dyne/cm ; (16)Density: 1.084 g/cm³ ; (17)Flash Point: 152.423 °C ; (18)Enthalpy of Vaporization: 57.081 kJ/mol ; (19)Boiling Point: 328.42 °C at 760 mmHg ; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(OCC)[C@]1(NC(=O)OC(C)(C)C)[C@H](\C=C)C1;
(2)InChI:InChI=1/C13H21NO4/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,16)/t9-,13-/m1/s1;
(3)InChIKey:MUWAMLYKLZSGPE-NOZJJQNGBH;
(4)Std. InChI:InChI=1S/C13H21NO4/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5/h6,9H,1,7-8H2,2-5H3,(H,14,16)/t9-,13-/m1/s1; (5)Std. InChIKey:MUWAMLYKLZSGPE-NOZJJQNGSA-N.