3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid

C13H14FN3O4 — CID 63188170

IUPAC3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1F)NC1CCCNC1=O
InChIInChI=1S/C13H14FN3O4/c14-8-6-7(12(19)20)3-4-9(8)16-13(21)17-10-2-1-5-15-11(10)18/h3-4,6,10H,1-2,5H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyXHXISXIRTFYGCG-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.92
Rot. Bonds3

About 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid

3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 63188170) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
PubChem CID63188170
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)cc1F)NC1CCCNC1=O
InChIInChI=1S/C13H14FN3O4/c14-8-6-7(12(19)20)3-4-9(8)16-13(21)17-10-2-1-5-15-11(10)18/h3-4,6,10H,1-2,5H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyXHXISXIRTFYGCG-UHFFFAOYSA-N
XLogP0.92
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3S)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
CID 94349391
1-(2-fluoro-4-propan-2-yloxyphenyl)-3-[(3R)-2-oxoazepan-3-yl]urea
CID 95601505
3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 81498086
3-methyl-4-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 55161131
2-hydroxy-3-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 104833669
1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
CID 97311916
3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 103064167
4-chloro-N-(2-oxopiperidin-3-yl)benzamide
CID 3531239
3-fluoro-4-[(1-methylpyrrolidin-3-yl)carbamoylamino]benzoic acid
CID 63189763
1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 51961629
1-(4-tert-butylsulfanyl-2-methylphenyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 95601510
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid (CID 63188170) is 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid is O=C(Nc1ccc(C(=O)O)cc1F)NC1CCCNC1=O.
What is the InChIKey of 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is XHXISXIRTFYGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c14-8-6-7(12(19)20)3-4-9(8)16-13(21)17-10-2-1-5-15-11(10)18/h3-4,6,10H,1-2,5H2,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid has a molecular weight of 295.27 g/mol, XLogP of 0.92, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63188170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).