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

C13H14FN3O4 — CID 81498086

IUPAC3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1c(F)cccc1C(=O)O)NC1CCCNC1=O
InChIInChI=1S/C13H14FN3O4/c14-8-4-1-3-7(12(19)20)10(8)17-13(21)16-9-5-2-6-15-11(9)18/h1,3-4,9H,2,5-6H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyVIHWZSYHJAVNQN-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.92
Rot. Bonds3

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

3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid (PubChem CID 81498086) has the molecular formula C13H14FN3O4 and a molecular weight of 295.27 g/mol. Its IUPAC name is 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
PubChem CID81498086
Molecular FormulaC13H14FN3O4
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid
SMILESO=C(Nc1c(F)cccc1C(=O)O)NC1CCCNC1=O
InChIInChI=1S/C13H14FN3O4/c14-8-4-1-3-7(12(19)20)10(8)17-13(21)16-9-5-2-6-15-11(9)18/h1,3-4,9H,2,5-6H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyVIHWZSYHJAVNQN-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The IUPAC name of 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid (CID 81498086) is 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid is O=C(Nc1c(F)cccc1C(=O)O)NC1CCCNC1=O.
What is the InChIKey of 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
The InChIKey is VIHWZSYHJAVNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O4/c14-8-4-1-3-7(12(19)20)10(8)17-13(21)16-9-5-2-6-15-11(9)18/h1,3-4,9H,2,5-6H2,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-fluoro-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid?
3-fluoro-2-[(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-2-[(2-oxopiperidin-3-yl)carbamoylamino]benzoic acid is sourced from PubChem (CID 81498086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).