1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

C12H14N2O3 — CID 82513214

IUPAC1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNCc1cccc(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H14N2O3/c13-6-8-2-1-3-10(4-8)14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7,13H2,(H,16,17)
InChIKeyOVUTYQHIVQSNLY-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.58
Rot. Bonds3

About 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 82513214) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID82513214
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNCc1cccc(N2CC(C(=O)O)CC2=O)c1
InChIInChI=1S/C12H14N2O3/c13-6-8-2-1-3-10(4-8)14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7,13H2,(H,16,17)
InChIKeyOVUTYQHIVQSNLY-UHFFFAOYSA-N
XLogP0.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-oxo-1-[3-[(2-phenylacetyl)amino]phenyl]pyrrolidine-3-carboxylic acid
CID 95121101
(3S)-1-[3-[(4R)-4-carbamoyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94076238
1-[3-(methylaminomethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168696359
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
(3S)-1-[4-[2-(3-fluorophenyl)ethyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 68614672
5-oxo-1-[3-(propanoylamino)phenyl]pyrrolidine-3-carboxylic acid
CID 50874012
(3R)-1-(3-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076150
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
2-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]phenyl]acetic acid
CID 168664089
1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691423
1-[3-(1,3-oxazol-5-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168692194

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 82513214) is 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is NCc1cccc(N2CC(C(=O)O)CC2=O)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is OVUTYQHIVQSNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-6-8-2-1-3-10(4-8)14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7,13H2,(H,16,17).
What are the key properties of 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82513214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).