4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid

C13H13F2NO4 — CID 107214958

IUPAC4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H13F2NO4/c14-10-4-8(9(13(19)20)5-11(10)15)12(18)16-3-1-2-7(17)6-16/h4-5,7,17H,1-3,6H2,(H,19,20)/t7-/m0/s1
InChIKeyNHWRTDXDXUTHNA-ZETCQYMHSA-N
MW285.25 g/mol
LogP1.26
Rot. Bonds2

About 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid

4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid (PubChem CID 107214958) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid
PubChem CID107214958
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C13H13F2NO4/c14-10-4-8(9(13(19)20)5-11(10)15)12(18)16-3-1-2-7(17)6-16/h4-5,7,17H,1-3,6H2,(H,19,20)/t7-/m0/s1
InChIKeyNHWRTDXDXUTHNA-ZETCQYMHSA-N
XLogP1.26
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 43502669
(4-chloro-2,5-difluorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 82772196
(2,4-difluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 68625081
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692
(5-fluoro-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 79883095
(2,5-dichlorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032488
4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 115965042
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
3-[4-fluoro-3-(3-hydroxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76907212
(5-chloro-2-hydroxyphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 93032502
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid (CID 107214958) is 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid is O=C(O)c1cc(F)c(F)cc1C(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid?
The InChIKey is NHWRTDXDXUTHNA-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13F2NO4/c14-10-4-8(9(13(19)20)5-11(10)15)12(18)16-3-1-2-7(17)6-16/h4-5,7,17H,1-3,6H2,(H,19,20)/t7-/m0/s1.
What are the key properties of 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid?
4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid has a molecular weight of 285.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 107214958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).