2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid

C13H16FNO3 — CID 106137573

IUPAC2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCC(O)C2)cc1F
InChIInChI=1S/C13H16FNO3/c14-12-6-9(2-4-11(12)13(17)18)15-7-8-1-3-10(16)5-8/h2,4,6,8,10,15-16H,1,3,5,7H2,(H,17,18)
InChIKeyJSDJDJNNPXEMDS-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.10
Rot. Bonds4

About 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid

2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid (PubChem CID 106137573) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
PubChem CID106137573
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCC(O)C2)cc1F
InChIInChI=1S/C13H16FNO3/c14-12-6-9(2-4-11(12)13(17)18)15-7-8-1-3-10(16)5-8/h2,4,6,8,10,15-16H,1,3,5,7H2,(H,17,18)
InChIKeyJSDJDJNNPXEMDS-UHFFFAOYSA-N
XLogP2.10
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
CID 106136559
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 106136057
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
CID 107282162
4,5-difluoro-2-[(3-hydroxycyclopentyl)methylcarbamoyl]benzoic acid
CID 106120281
4-(cyclopropylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 107795723
2-[(3-hydroxycyclopentyl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 106137549
4-[(4-ethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 113319767
2-fluoro-4-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 113319760
4-(1-cyclopropylbutan-2-ylamino)-2-fluorobenzoic acid
CID 115485480
2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
CID 106137569
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid (CID 106137573) is 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid is O=C(O)c1ccc(NCC2CCC(O)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid?
The InChIKey is JSDJDJNNPXEMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c14-12-6-9(2-4-11(12)13(17)18)15-7-8-1-3-10(16)5-8/h2,4,6,8,10,15-16H,1,3,5,7H2,(H,17,18).
What are the key properties of 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid?
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid is sourced from PubChem (CID 106137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).