CAS 122536-76-9|tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate|tert-Butyl N-[(3S)-Pyrrolidin-3-yl]carbamate|tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate|(S)-(-)-3-(Boc-amino)pyrrolidine|(S)-(-)-(3-Boc-...

General Information

Structure

Molecular Formula

C₉H₁₈N₂O₂

Molecular Mass

186.25142

Exact Mass

186.13682783

Charge

InChI

InChI=1S/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-/m0/s1

InChIKey

DQQJBEAXSOOCPG-ZETCQYMHSA-N

Canonic Smiles

O=C(OC(C)(C)C)N[C@@H]1CNCC1

Isomeric Smiles

[C@H]1(NC(=O)OC(C)(C)C)CCNC1

Calculated Properties

JChem

Acid pKa

14.87643

H Acceptors

H Donor

LogD (pH = 5.5)

-2.7823417

LogD (pH = 7.4)

-2.3590956

Log P

0.45043698

Molar Refractivity

50.0828

Polarizability

20.017399

Polar Surface Area

50.36

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate

Synonyms

tert-Butyl N-[(3S)-Pyrrolidin-3-yl]carbamate(S)-(-)-3-(Boc-amino)pyrrolidine(S)-(-)-(3-Boc-氨基)吡咯烷(S)-3-(tert-Butoxycarbonylamino)pyrrolidine(S)-(-)-3-(Boc-氨基)吡咯烷(S)-3-Boc-aminopyrrolidine(S)-3-(Boc-amino)pyrrolidinetert-Butyl (S)-3-pyrrolidinylcarbamate(S)-3-(Boc-Amino)pyrrolidine(S)-3-Aminopyrrolidine, 3-BOC protected(S)-3-吡咯烷基氨基甲酸叔丁酯(S)-3-(Boc-氨基)吡咯烷

IUPAC name

tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

Beilstein Number

PubChem SID