1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid

C12H13FN2O3 — CID 168691423

IUPAC1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNCc1c(F)cccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H13FN2O3/c13-9-2-1-3-10(8(9)5-14)15-6-7(12(17)18)4-11(15)16/h1-3,7H,4-6,14H2,(H,17,18)
InChIKeyPUFZKHQMSVPKCU-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.72
Rot. Bonds3

About 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691423) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691423
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESNCc1c(F)cccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C12H13FN2O3/c13-9-2-1-3-10(8(9)5-14)15-6-7(12(17)18)4-11(15)16/h1-3,7H,4-6,14H2,(H,17,18)
InChIKeyPUFZKHQMSVPKCU-UHFFFAOYSA-N
XLogP0.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698402
1-[2-fluoro-6-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691551
1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
1-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82513214
1-[3-fluoro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698399
1-(2-amino-3-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692273
1-(3-aminonaphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692175
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
5-oxo-1-(2-pyrrol-1-ylphenyl)pyrrolidine-3-carboxylic acid
CID 168691890
1-(3-chloro-2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168691423) is 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid is NCc1c(F)cccc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PUFZKHQMSVPKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-9-2-1-3-10(8(9)5-14)15-6-7(12(17)18)4-11(15)16/h1-3,7H,4-6,14H2,(H,17,18).
What are the key properties of 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 252.24 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).