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

C15H17ClFNO3 — CID 63379648

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

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

2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid (PubChem CID 63379648) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
PubChem CID63379648
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Name2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFNO3/c1-8(2)18-13(19)6-4-10(15(20)21)14(18)9-3-5-11(16)12(17)7-9/h3,5,7-8,10,14H,4,6H2,1-2H3,(H,20,21)
InChIKeyUNQKYRYYAGVMJN-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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Related Compounds

2-(2-Chlorophenyl)-1-cyclohexyl-6-oxopiperidine-3-carboxylic acid
CID 2803155
(2S,4R)-1-((1R)-1-(4-Chlorophenyl)-4-methylpentyl)-2-(4-(trifluoromethyl)phenyl)piperidine-4-acetic acid
CID 57987388
1-Benzyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 13772099
1-Cyclopropyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 3730159
1-Butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 4309781
3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]propanoic acid
CID 60154123
3-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]propanoic acid
CID 60154124
2-[(2S,4R)-1-[(Z,1R)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71456955
2-[(2R,4S)-1-[(Z,1S)-1-(4-chlorophenyl)-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71458822
2-[(3S,5R,6S)-5-(3-chloro-5-fluorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-propan-2-ylpiperidin-3-yl]acetic acid
CID 58573490
US9593129, Example 391
CID 58573702
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid
CID 10824789

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid (CID 63379648) is 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid is CC(C)N1C(=O)CCC(C(=O)O)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
The InChIKey is UNQKYRYYAGVMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-8(2)18-13(19)6-4-10(15(20)21)14(18)9-3-5-11(16)12(17)7-9/h3,5,7-8,10,14H,4,6H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid?
2-(4-chloro-3-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-(4-chloro-3-fluorophenyl)-6-oxo-1-propan-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63379648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).