2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid

C15H17ClFNO3 — CID 81160397

IUPAC2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-8(2)18-13(19)6-4-10(15(20)21)14(18)9-3-5-12(17)11(16)7-9/h3,5,7-8,10,14H,4,6H2,1-2H3,(H,20,21)
InChIKeyUXLSCJSRDLBVKK-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.25
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid

2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid (PubChem CID 81160397) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
PubChem CID81160397
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-8(2)18-13(19)6-4-10(15(20)21)14(18)9-3-5-12(17)11(16)7-9/h3,5,7-8,10,14H,4,6H2,1-2H3,(H,20,21)
InChIKeyUXLSCJSRDLBVKK-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid (CID 81160397) is 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid is CC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The InChIKey is UXLSCJSRDLBVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-8(2)18-13(19)6-4-10(15(20)21)14(18)9-3-5-12(17)11(16)7-9/h3,5,7-8,10,14H,4,6H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid has a molecular weight of 313.76 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81160397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).