1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid

C12H11F2NO3 — CID 62095401

IUPAC1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cccc(F)c2F)CCC1
InChIInChI=1S/C12H11F2NO3/c13-7-3-1-4-8(9(7)14)15-10(16)12(11(17)18)5-2-6-12/h1,3-4H,2,5-6H2,(H,15,16)(H,17,18)
InChIKeyAXXAKXZNBJCOCL-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.16
Rot. Bonds3

About 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid

1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 62095401) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID62095401
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2cccc(F)c2F)CCC1
InChIInChI=1S/C12H11F2NO3/c13-7-3-1-4-8(9(7)14)15-10(16)12(11(17)18)5-2-6-12/h1,3-4H,2,5-6H2,(H,15,16)(H,17,18)
InChIKeyAXXAKXZNBJCOCL-UHFFFAOYSA-N
XLogP2.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 62095401) is 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2cccc(F)c2F)CCC1.
What is the InChIKey of 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is AXXAKXZNBJCOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-7-3-1-4-8(9(7)14)15-10(16)12(11(17)18)5-2-6-12/h1,3-4H,2,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid?
1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62095401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).