(3R,4S)-1-(tert-butoxycarbonyl)-4-isopropylpyrrolidine-3-carboxylic acid|(+/-)-trans-4-Isopropylpyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester|(+/-)-trans-4-Isopropylpyrrolidine-3-carboxylic a...

General Information

Structure

Molecular Formula

C₁₃H₂₃NO₄

Molecular Mass

257.32602

Exact Mass

257.16270822

Charge

InChI

InChI=1S/C13H23NO4/c1-8(2)9-6-14(7-10(9)11(15)16)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,15,16)/t9-,10-/m0/s1

InChIKey

RJUJMGVDZCVHQJ-UWVGGRQHSA-N

Canonic Smiles

CC([C@@H]1CN(C[C@@H]1C(=O)O)C(=O)OC(C)(C)C)C

Isomeric Smiles

N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@@H](C1)C(C)C

Calculated Properties

JChem

Acid pKa

4.574148

H Acceptors

H Donor

LogD (pH = 5.5)

0.9978718

LogD (pH = 7.4)

-0.7767648

Log P

1.9713246

Molar Refractivity

66.9366

Polarizability

26.41152

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(3R,4S)-1-(tert-butoxycarbonyl)-4-isopropylpyrrolidine-3-carboxylic acid

Synonyms

(+/-)-trans-4-Isopropylpyrrolidine-3-carboxylic acid, N-BOC protected(+/-)-trans-4-Isopropylpyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester(3R,4R)-1-(tert-Butoxycarbanyl)-4-Isopropylpyrrolidine-3-carboxylic acid(3R,4R)-4-Isopropylpyrrolidine-3-carboxylic acid, N-BOC protected 97%

IUPAC name

(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD07995038

PubChem CID

7015612

PubChem SID

162077183

Registration numbers

Properties