4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate

C15H20ClNO4 — CID 21152996

IUPAC4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
SMILESO.O=C(CC(C(=O)O)N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3.H2O/c16-12-6-4-11(5-7-12)14(18)10-13(15(19)20)17-8-2-1-3-9-17;/h4-7,13H,1-3,8-10H2,(H,19,20);1H2
InChIKeyJODZJZHCYKOEOF-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.03
Rot. Bonds5

About 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate

4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate (PubChem CID 21152996) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
PubChem CID21152996
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate
SMILESO.O=C(CC(C(=O)O)N1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO3.H2O/c16-12-6-4-11(5-7-12)14(18)10-13(15(19)20)17-8-2-1-3-9-17;/h4-7,13H,1-3,8-10H2,(H,19,20);1H2
InChIKeyJODZJZHCYKOEOF-UHFFFAOYSA-N
XLogP2.03
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591839
(2R)-4-(2,5-dichloroanilino)-4-oxo-2-piperidin-1-ylbutanoic acid
CID 7591841
(2S)-2-(4-methylpiperazin-1-yl)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 680060
4-oxo-4-phenyl-2-piperazin-1-ylbutanoic acid
CID 71676843
(2S)-3-(5-chloro-2-methylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 94695695
(2S)-4-(4-tert-butylphenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 1206928
4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
CID 2957775
(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7247950
3-(azepan-1-yl)-3-(4-chlorophenyl)propanoic acid
CID 64528301
4-(4-chlorophenyl)-1-(4-fluorophenyl)-4-hydroxy-2-piperidin-1-ylbutan-1-one
CID 23054423
3-(3-chloro-4-fluorophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82134465
1-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
CID 110825336

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate?
The IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate (CID 21152996) is 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate.
What is the SMILES notation for 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate?
The canonical SMILES for 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate is O.O=C(CC(C(=O)O)N1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate?
The InChIKey is JODZJZHCYKOEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3.H2O/c16-12-6-4-11(5-7-12)14(18)10-13(15(19)20)17-8-2-1-3-9-17;/h4-7,13H,1-3,8-10H2,(H,19,20);1H2.
What are the key properties of 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate?
4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate has a molecular weight of 313.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-oxo-2-piperidin-1-ylbutanoic acid;hydrate is sourced from PubChem (CID 21152996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).