1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid

C17H14ClFN2O3 — CID 90460539

IUPAC1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(=O)Nc1cc(Cl)ccc1-c1cccc(F)c1
InChIInChI=1S/C17H14ClFN2O3/c18-11-4-5-13(10-2-1-3-12(19)8-10)14(9-11)20-17(24)21-7-6-15(21)16(22)23/h1-5,8-9,15H,6-7H2,(H,20,24)(H,22,23)
InChIKeyHCVBSQPKASDYBK-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.84
Rot. Bonds3

About 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid

1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid (PubChem CID 90460539) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
PubChem CID90460539
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Name1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(=O)Nc1cc(Cl)ccc1-c1cccc(F)c1
InChIInChI=1S/C17H14ClFN2O3/c18-11-4-5-13(10-2-1-3-12(19)8-10)14(9-11)20-17(24)21-7-6-15(21)16(22)23/h1-5,8-9,15H,6-7H2,(H,20,24)(H,22,23)
InChIKeyHCVBSQPKASDYBK-UHFFFAOYSA-N
XLogP3.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid (CID 90460539) is 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid is O=C(O)C1CCN1C(=O)Nc1cc(Cl)ccc1-c1cccc(F)c1.
What is the InChIKey of 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
The InChIKey is HCVBSQPKASDYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c18-11-4-5-13(10-2-1-3-12(19)8-10)14(9-11)20-17(24)21-7-6-15(21)16(22)23/h1-5,8-9,15H,6-7H2,(H,20,24)(H,22,23).
What are the key properties of 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid?
1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid has a molecular weight of 348.76 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(3-fluorophenyl)phenyl]carbamoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 90460539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).