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

C14H15FN2O4 — CID 169409452

IUPAC1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
SMILESCNC(=O)c1ccc(N(C=O)C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C14H15FN2O4/c1-16-12(19)10-4-3-9(7-11(10)15)17(8-18)14(13(20)21)5-2-6-14/h3-4,7-8H,2,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyDUNGCHMRPJTGCA-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.16
Rot. Bonds5

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

1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid (PubChem CID 169409452) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
PubChem CID169409452
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid
SMILESCNC(=O)c1ccc(N(C=O)C2(C(=O)O)CCC2)cc1F
InChIInChI=1S/C14H15FN2O4/c1-16-12(19)10-4-3-9(7-11(10)15)17(8-18)14(13(20)21)5-2-6-14/h3-4,7-8H,2,5-6H2,1H3,(H,16,19)(H,20,21)
InChIKeyDUNGCHMRPJTGCA-UHFFFAOYSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid (CID 169409452) is 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid is CNC(=O)c1ccc(N(C=O)C2(C(=O)O)CCC2)cc1F.
What is the InChIKey of 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
The InChIKey is DUNGCHMRPJTGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-16-12(19)10-4-3-9(7-11(10)15)17(8-18)14(13(20)21)5-2-6-14/h3-4,7-8H,2,5-6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid?
1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid has a molecular weight of 294.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-N-formyl-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 169409452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).