1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid

C12H13FN2O3 — CID 130444045

IUPAC1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESNN(C(=O)C1(C(=O)O)CCC1)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3/c13-8-2-4-9(5-3-8)15(14)10(16)12(11(17)18)6-1-7-12/h2-5H,1,6-7,14H2,(H,17,18)
InChIKeyFYXMUQCKHPYXBK-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.29
Rot. Bonds3

About 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 130444045) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID130444045
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESNN(C(=O)C1(C(=O)O)CCC1)c1ccc(F)cc1
InChIInChI=1S/C12H13FN2O3/c13-8-2-4-9(5-3-8)15(14)10(16)12(11(17)18)6-1-7-12/h2-5H,1,6-7,14H2,(H,17,18)
InChIKeyFYXMUQCKHPYXBK-UHFFFAOYSA-N
XLogP1.29
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 130444045) is 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid is NN(C(=O)C1(C(=O)O)CCC1)c1ccc(F)cc1.
What is the InChIKey of 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is FYXMUQCKHPYXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-8-2-4-9(5-3-8)15(14)10(16)12(11(17)18)6-1-7-12/h2-5H,1,6-7,14H2,(H,17,18).
What are the key properties of 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 252.25 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-fluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 130444045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).