3-(1-carboxyethylamino)-5-fluorobenzoic acid

C10H10FNO4 — CID 82539663

IUPAC3-(1-carboxyethylamino)-5-fluorobenzoic acid
SMILESCC(Nc1cc(F)cc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C10H10FNO4/c1-5(9(13)14)12-8-3-6(10(15)16)2-7(11)4-8/h2-5,12H,1H3,(H,13,14)(H,15,16)
InChIKeyGJNQQKDNOFLFGI-UHFFFAOYSA-N
MW227.19 g/mol
LogP1.41
Rot. Bonds4

About 3-(1-carboxyethylamino)-5-fluorobenzoic acid

3-(1-carboxyethylamino)-5-fluorobenzoic acid (PubChem CID 82539663) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is 3-(1-carboxyethylamino)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(1-carboxyethylamino)-5-fluorobenzoic acid
PubChem CID82539663
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name3-(1-carboxyethylamino)-5-fluorobenzoic acid
SMILESCC(Nc1cc(F)cc(C(=O)O)c1)C(=O)O
InChIInChI=1S/C10H10FNO4/c1-5(9(13)14)12-8-3-6(10(15)16)2-7(11)4-8/h2-5,12H,1H3,(H,13,14)(H,15,16)
InChIKeyGJNQQKDNOFLFGI-UHFFFAOYSA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 107363833
3-fluoro-5-(2-hydroxypropylamino)benzoic acid
CID 82539772
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
3-fluoro-5-[[(4-fluorophenyl)-pyridin-4-ylmethyl]amino]benzoic acid
CID 110452398
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
(2S)-2-(3,5-dimethoxyanilino)propanoic acid
CID 54357232
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
(2R)-2-[(4,6-difluoropyrimidin-2-yl)amino]propanoic acid
CID 6935115
(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926
tert-butyl 2-(3-fluoro-5-methylanilino)propanoate
CID 79054844
3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid
CID 167949777

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethylamino)-5-fluorobenzoic acid?
The IUPAC name of 3-(1-carboxyethylamino)-5-fluorobenzoic acid (CID 82539663) is 3-(1-carboxyethylamino)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(1-carboxyethylamino)-5-fluorobenzoic acid?
The canonical SMILES for 3-(1-carboxyethylamino)-5-fluorobenzoic acid is CC(Nc1cc(F)cc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-(1-carboxyethylamino)-5-fluorobenzoic acid?
The InChIKey is GJNQQKDNOFLFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c1-5(9(13)14)12-8-3-6(10(15)16)2-7(11)4-8/h2-5,12H,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1-carboxyethylamino)-5-fluorobenzoic acid?
3-(1-carboxyethylamino)-5-fluorobenzoic acid has a molecular weight of 227.19 g/mol, XLogP of 1.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethylamino)-5-fluorobenzoic acid is sourced from PubChem (CID 82539663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).