(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide

C12H14N4O — CID 113282408

IUPAC(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CC[C@H](N)C2)cc1
InChIInChI=1S/C12H14N4O/c13-7-9-1-3-11(4-2-9)15-12(17)16-6-5-10(14)8-16/h1-4,10H,5-6,8,14H2,(H,15,17)/t10-/m0/s1
InChIKeyNSEKHTAGKVBVLC-JTQLQIEISA-N
MW230.27 g/mol
LogP1.12
Rot. Bonds1

About (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide

(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide (PubChem CID 113282408) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
PubChem CID113282408
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
SMILESN#Cc1ccc(NC(=O)N2CC[C@H](N)C2)cc1
InChIInChI=1S/C12H14N4O/c13-7-9-1-3-11(4-2-9)15-12(17)16-6-5-10(14)8-16/h1-4,10H,5-6,8,14H2,(H,15,17)/t10-/m0/s1
InChIKeyNSEKHTAGKVBVLC-JTQLQIEISA-N
XLogP1.12
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 62068743
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
(3R)-3-amino-N-(4-chlorophenyl)pyrrolidine-1-carboxamide;hydrochloride
CID 165430484
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
(3S)-N-(4-cyanophenyl)-3-[(sulfamoylamino)methyl]piperidine-1-carboxamide
CID 95140759
N-(4-cyanophenyl)-4-(2,5-dimethylpyrrol-1-yl)piperidine-1-carboxamide
CID 47092621
(3S)-N-(4-cyanophenyl)-3-(methanesulfonamidomethyl)piperidine-1-carboxamide
CID 94139251
N-(4-cyanophenyl)morpholine-4-carboxamide
CID 4984315
1-N-(4-cyanophenyl)-4-N-(cyclopropylmethyl)-1,4-diazepane-1,4-dicarboxamide
CID 23852889
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171
(3S)-3-amino-N-(3,5-dichlorophenyl)pyrrolidine-1-carboxamide
CID 107654257
N-(4-cyanophenyl)-4-formylpiperazine-1-carboxamide
CID 23875995

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide (CID 113282408) is (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide is N#Cc1ccc(NC(=O)N2CC[C@H](N)C2)cc1.
What is the InChIKey of (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide?
The InChIKey is NSEKHTAGKVBVLC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N4O/c13-7-9-1-3-11(4-2-9)15-12(17)16-6-5-10(14)8-16/h1-4,10H,5-6,8,14H2,(H,15,17)/t10-/m0/s1.
What are the key properties of (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide?
(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 113282408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).