1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid

C13H15FN2O3 — CID 90285493

IUPAC1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
SMILESCNC(=O)c1ccc(NC2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C13H15FN2O3/c1-15-11(17)9-4-3-8(7-10(9)14)16-13(12(18)19)5-2-6-13/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyFGOGELABKVPEAL-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.60
Rot. Bonds4

About 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid

1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid (PubChem CID 90285493) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
PubChem CID90285493
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
SMILESCNC(=O)c1ccc(NC2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C13H15FN2O3/c1-15-11(17)9-4-3-8(7-10(9)14)16-13(12(18)19)5-2-6-13/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyFGOGELABKVPEAL-UHFFFAOYSA-N
XLogP1.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid (CID 90285493) is 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid is CNC(=O)c1ccc(NC2(C(=O)O)CCC2)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
The InChIKey is FGOGELABKVPEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-15-11(17)9-4-3-8(7-10(9)14)16-13(12(18)19)5-2-6-13/h3-4,7,16H,2,5-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid has a molecular weight of 266.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 90285493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).