3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid

C14H17FN2O4 — CID 81497850

IUPAC3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(F)c1NC(=O)N1CCCCC1CO
InChIInChI=1S/C14H17FN2O4/c15-11-6-3-5-10(13(19)20)12(11)16-14(21)17-7-2-1-4-9(17)8-18/h3,5-6,9,18H,1-2,4,7-8H2,(H,16,21)(H,19,20)
InChIKeyALGBTCLBTAIUDL-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.90
Rot. Bonds3

About 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid

3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid (PubChem CID 81497850) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid
PubChem CID81497850
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(F)c1NC(=O)N1CCCCC1CO
InChIInChI=1S/C14H17FN2O4/c15-11-6-3-5-10(13(19)20)12(11)16-14(21)17-7-2-1-4-9(17)8-18/h3,5-6,9,18H,1-2,4,7-8H2,(H,16,21)(H,19,20)
InChIKeyALGBTCLBTAIUDL-UHFFFAOYSA-N
XLogP1.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-[(2-methylazepane-1-carbonyl)amino]benzoic acid
CID 81499089
N-(2,6-difluorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990928
2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 81498187
2-(azocane-1-carbonylamino)-3-fluorobenzoic acid
CID 81498589
N-(4-fluorophenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 116636581
2-fluoro-N-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 43421664
(2R)-2-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 97283810
2-[(2-cycloheptylacetyl)amino]-3-fluorobenzoic acid
CID 114457210
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
N-(2,6-difluorophenyl)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-2-oxoacetamide
CID 108522156
4-chloro-2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409900
N-(2,6-dichlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990919

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid (CID 81497850) is 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid is O=C(O)c1cccc(F)c1NC(=O)N1CCCCC1CO.
What is the InChIKey of 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid?
The InChIKey is ALGBTCLBTAIUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-11-6-3-5-10(13(19)20)12(11)16-14(21)17-7-2-1-4-9(17)8-18/h3,5-6,9,18H,1-2,4,7-8H2,(H,16,21)(H,19,20).
What are the key properties of 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid?
3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 81497850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).