(5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one

C17H23ClN2O3 — CID 96572867

IUPAC(5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one
SMILESCCCC[C@H]1CN(c2ccc(Cl)cc2)C(=O)CN1C(=O)CCO
InChIInChI=1S/C17H23ClN2O3/c1-2-3-4-15-11-19(14-7-5-13(18)6-8-14)17(23)12-20(15)16(22)9-10-21/h5-8,15,21H,2-4,9-12H2,1H3/t15-/m0/s1
InChIKeyVWYLQJFTOBDIFN-HNNXBMFYSA-N
MW338.84 g/mol
LogP2.46
Rot. Bonds6

About (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one

(5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one (PubChem CID 96572867) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one
PubChem CID96572867
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name(5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one
SMILESCCCC[C@H]1CN(c2ccc(Cl)cc2)C(=O)CN1C(=O)CCO
InChIInChI=1S/C17H23ClN2O3/c1-2-3-4-15-11-19(14-7-5-13(18)6-8-14)17(23)12-20(15)16(22)9-10-21/h5-8,15,21H,2-4,9-12H2,1H3/t15-/m0/s1
InChIKeyVWYLQJFTOBDIFN-HNNXBMFYSA-N
XLogP2.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-4-(4-aminobutanoyl)-5-butyl-1-(4-chlorophenyl)piperazin-2-one
CID 126451438
5-butyl-4-(3-hydroxypropanoyl)-1-(3-phenylphenyl)piperazin-2-one
CID 70785641
(5R)-5-butyl-1-(4-chlorophenyl)-4-(1H-pyrazole-5-carbonyl)piperazin-2-one
CID 96571045
4-(3-aminopropanoyl)-5-butyl-1-(3-phenylphenyl)piperazin-2-one
CID 70748407
1-(4-chlorophenyl)-4-[2-(2-methoxyethoxy)acetyl]-5-methylpiperazin-2-one
CID 70755323
(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one
CID 96572578
(5R)-5-butyl-1-(3-chlorophenyl)-4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-2-one
CID 96575129
1-[(2S)-2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
CID 96574461
1-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]propane-1,2-dione
CID 70730178
3-[2-[(2R)-4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 96579942
N-(1-aminohexan-2-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119668556
5-butyl-4-(2-ethylpyrimidine-5-carbonyl)-1-(3-methylphenyl)piperazin-2-one
CID 70782872

Frequently Asked Questions

What is the IUPAC name of (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one?
The IUPAC name of (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one (CID 96572867) is (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one.
What is the SMILES notation for (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one?
The canonical SMILES for (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one is CCCC[C@H]1CN(c2ccc(Cl)cc2)C(=O)CN1C(=O)CCO.
What is the InChIKey of (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one?
The InChIKey is VWYLQJFTOBDIFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-2-3-4-15-11-19(14-7-5-13(18)6-8-14)17(23)12-20(15)16(22)9-10-21/h5-8,15,21H,2-4,9-12H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one?
(5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one has a molecular weight of 338.84 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-butyl-1-(4-chlorophenyl)-4-(3-hydroxypropanoyl)piperazin-2-one is sourced from PubChem (CID 96572867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).