tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate

C17H22N2O2 — CID 80710523

IUPACtert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)15-8-5-9-19(15)12-14-7-4-6-13(10-14)11-18/h4,6-7,10,15H,5,8-9,12H2,1-3H3/t15-/m1/s1
InChIKeyOLZXJXQFMARVBR-OAHLLOKOSA-N
MW286.38 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 80710523) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID80710523
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1Cc1cccc(C#N)c1
InChIInChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)15-8-5-9-19(15)12-14-7-4-6-13(10-14)11-18/h4,6-7,10,15H,5,8-9,12H2,1-3H3/t15-/m1/s1
InChIKeyOLZXJXQFMARVBR-OAHLLOKOSA-N
XLogP2.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
tert-butyl (2S)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 80997744
tert-butyl N-[[1-[(3-cyanophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 60602632
(2S)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 161117775
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
3-(2-azabicyclo[4.1.0]heptan-2-ylmethyl)benzonitrile
CID 117045351
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate (CID 80710523) is tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1Cc1cccc(C#N)c1.
What is the InChIKey of tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is OLZXJXQFMARVBR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)21-16(20)15-8-5-9-19(15)12-14-7-4-6-13(10-14)11-18/h4,6-7,10,15H,5,8-9,12H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80710523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).