(2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide

C12H15N3O2 — CID 95038599

IUPAC(2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESNCc1cccc(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C12H15N3O2/c13-7-8-2-1-3-9(6-8)14-12(17)10-4-5-11(16)15-10/h1-3,6,10H,4-5,7,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyNRZKSPYZUOZEBL-JTQLQIEISA-N
MW233.27 g/mol
LogP0.36
Rot. Bonds3

About (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 95038599) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID95038599
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name(2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
SMILESNCc1cccc(NC(=O)[C@@H]2CCC(=O)N2)c1
InChIInChI=1S/C12H15N3O2/c13-7-8-2-1-3-9(6-8)14-12(17)10-4-5-11(16)15-10/h1-3,6,10H,4-5,7,13H2,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyNRZKSPYZUOZEBL-JTQLQIEISA-N
XLogP0.36
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 103803780
N-(3-aminophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110482254
N-[3-(ethylaminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119438155
N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 155822223
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110793299
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
(2S)-N-[3-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 95765039
N-[2-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 64882512
N-(3,4-difluorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110689759
2-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 24710537
(2R)-N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 95327018

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide (CID 95038599) is (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide is NCc1cccc(NC(=O)[C@@H]2CCC(=O)N2)c1.
What is the InChIKey of (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NRZKSPYZUOZEBL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O2/c13-7-8-2-1-3-9(6-8)14-12(17)10-4-5-11(16)15-10/h1-3,6,10H,4-5,7,13H2,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 95038599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).