(2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile

C14H17N3O — CID 11746838

IUPAC(2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCc1ccccc1
InChIInChI=1S/C14H17N3O/c15-9-13-7-4-8-17(13)14(18)11-16-10-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-8,10-11H2/t13-/m0/s1
InChIKeyLXYAXEZVPDDTIJ-ZDUSSCGKSA-N
MW243.31 g/mol
LogP1.29
Rot. Bonds4

About (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11746838) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11746838
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCc1ccccc1
InChIInChI=1S/C14H17N3O/c15-9-13-7-4-8-17(13)14(18)11-16-10-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-8,10-11H2/t13-/m0/s1
InChIKeyLXYAXEZVPDDTIJ-ZDUSSCGKSA-N
XLogP1.29
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-Imidazolidinedione, 3-(phenylmethyl)-
CID 231959
1-Benzylimidazolidine-2,4,5-trione
CID 562619
N-benzyl-5-oxopyrrolidine-2-carboxamide
CID 3519775
Acetamide, N-benzyl-2-(1-pyrrolidinyl)-, hydrochloride
CID 2959243
N-benzyl-2-cyanoacetamide
CID 668298
N,N'-Dibenzyloxamide
CID 219253
(2S)-1-{2-[(2-phenylethyl)amino]acetyl}pyrrolidine-2-carbonitrile
CID 11076103
Smac peptido-mimetic 1
CID 11200722
3-[2-(2-Cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-phenethylpropionamide
CID 11566106
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-phenylpropyl)propionamide
CID 11580945
N-Benzyl-3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-propionamide
CID 11645337
3-[2-(2-cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-(1-methyl-1-phenylethyl)propionamide
CID 11702902

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11746838) is (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCc1ccccc1.
What is the InChIKey of (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is LXYAXEZVPDDTIJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3O/c15-9-13-7-4-8-17(13)14(18)11-16-10-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-8,10-11H2/t13-/m0/s1.
What are the key properties of (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(benzylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11746838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).