2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid

C13H14FNO3 — CID 106698788

IUPAC2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCC2=O)cc1F
InChIInChI=1S/C13H14FNO3/c14-11-7-9(4-5-10(11)13(17)18)8-15-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,17,18)
InChIKeyPFVOKGHLIKLFEZ-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.04
Rot. Bonds3

About 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid

2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid (PubChem CID 106698788) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
PubChem CID106698788
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCCC2=O)cc1F
InChIInChI=1S/C13H14FNO3/c14-11-7-9(4-5-10(11)13(17)18)8-15-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,17,18)
InChIKeyPFVOKGHLIKLFEZ-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
CID 106698866
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699040
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
CID 106698938
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
2-fluoro-4-[(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)methyl]benzoic acid
CID 106698940

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid (CID 106698788) is 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCCCC2=O)cc1F.
What is the InChIKey of 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid?
The InChIKey is PFVOKGHLIKLFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-11-7-9(4-5-10(11)13(17)18)8-15-6-2-1-3-12(15)16/h4-5,7H,1-3,6,8H2,(H,17,18).
What are the key properties of 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid?
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid has a molecular weight of 251.26 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 106698788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).