4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid

C13H13F2NO4 — CID 115965042

IUPAC4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C13H13F2NO4/c14-10-3-8(9(13(19)20)4-11(10)15)12(18)16-2-1-7(5-16)6-17/h3-4,7,17H,1-2,5-6H2,(H,19,20)
InChIKeyVVICKDIQKUXXMT-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.12
Rot. Bonds3

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

4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 115965042) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID115965042
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)N1CCC(CO)C1
InChIInChI=1S/C13H13F2NO4/c14-10-3-8(9(13(19)20)4-11(10)15)12(18)16-2-1-7(5-16)6-17/h3-4,7,17H,1-2,5-6H2,(H,19,20)
InChIKeyVVICKDIQKUXXMT-UHFFFAOYSA-N
XLogP1.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 55065222
(2,4-dichloro-5-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371519
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100273
(2-amino-3-fluorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112625110
4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid
CID 107214958
(2,4-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348194
[5-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 115966487
(4-fluoro-3-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55163647
[3-fluoro-2-(methylamino)phenyl]-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112628632
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid (CID 115965042) is 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid is O=C(O)c1cc(F)c(F)cc1C(=O)N1CCC(CO)C1.
What is the InChIKey of 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is VVICKDIQKUXXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c14-10-3-8(9(13(19)20)4-11(10)15)12(18)16-2-1-7(5-16)6-17/h3-4,7,17H,1-2,5-6H2,(H,19,20).
What are the key properties of 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid?
4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 285.25 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 115965042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).