CAS 144688-70-0|CAS 228244-04-0|CAS 228244-20-0|tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate|(S)-N-BOC-2-Pyrrolidinonitrile|(2S)-2-Cyanopyrrolidine, N-BOC protected|tert-butyl (2S)-2-cyanopyrrol...

General Information

Structure

Molecular Formula

C₁₀H₁₆N₂O₂

Molecular Mass

196.24624

Exact Mass

196.12117776

Charge

InChI

InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3/t8-/m0/s1

InChIKey

MDMSZBHMBCNYNO-QMMMGPOBSA-N

Canonic Smiles

N#C[C@@H]1CCCN1C(=O)OC(C)(C)C

Isomeric Smiles

N1(CCC[C@H]1C#N)C(=O)OC(C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.2440006

LogD (pH = 7.4)

1.2440006

Log P

1.2440006

Molar Refractivity

52.0387

Polarizability

20.195545

Polar Surface Area

53.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate

Synonyms

(S)-N-BOC-2-Pyrrolidinonitrile(2S)-2-Cyanopyrrolidine, N-BOC protected(R)-(+)-1-Boc-pyrrolidine-2-carbonitrile(R)-(+)-1-Boc-2-cyanopyrrolidine(S)-1-BOC-2-CYANOPYRROLIDINE(S)-tert-Butyl 2-cyanopyrrolidine-1-carboxylate(S)-(-)-1-Boc-2-吡咯烷甲腈(S)-(-)-1-Boc-2-pyrrolidinecarbonitrile

IUPAC Traditional name

tert-butyl (2S)-2-cyanopyrrolidine-1-carboxylate

Names and Identifiers

Registration numbers

CAS Number

144688-70-0228244-04-0228244-20-0

PubChem SID

24878582162076003

MDL Number

MFCD01861224MFCD06411382

PubChem CID

6951263