4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid

C14H17FN2O3 — CID 107453251

IUPAC4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCC(=O)N2CCCC2)c1
InChIInChI=1S/C14H17FN2O3/c15-12-4-3-10(14(19)20)7-11(12)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyFLPNABTZKVFIBX-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.24
Rot. Bonds5

About 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid

4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid (PubChem CID 107453251) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
PubChem CID107453251
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(F)c(CNCC(=O)N2CCCC2)c1
InChIInChI=1S/C14H17FN2O3/c15-12-4-3-10(14(19)20)7-11(12)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2,(H,19,20)
InChIKeyFLPNABTZKVFIBX-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-fluoro-3-[(piperidin-1-ylamino)methyl]benzoic acid
CID 107453213
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
4-fluoro-3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 107452977
3-fluoro-4-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 115748264
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
4-fluoro-3-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]benzoic acid
CID 107453057
3-methyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzamide
CID 114480710
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
2-[(2-fluorophenyl)methylamino]-1-(4-methylpiperidin-1-yl)ethanone
CID 108993727

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid (CID 107453251) is 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid is O=C(O)c1ccc(F)c(CNCC(=O)N2CCCC2)c1.
What is the InChIKey of 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
The InChIKey is FLPNABTZKVFIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-12-4-3-10(14(19)20)7-11(12)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2,(H,19,20).
What are the key properties of 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid?
4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107453251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).