4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one

C17H24ClN3O2 — CID 119795947

IUPAC4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C17H24ClN3O2/c1-17(2,3)15(19)16(23)21-9-8-20(14(22)11-21)10-12-4-6-13(18)7-5-12/h4-7,15H,8-11,19H2,1-3H3/t15-/m1/s1
InChIKeyMDYOFJQFHGTUGK-OAHLLOKOSA-N
MW337.85 g/mol
LogP1.88
Rot. Bonds3

About 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one

4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one (PubChem CID 119795947) has the molecular formula C17H24ClN3O2 and a molecular weight of 337.85 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
PubChem CID119795947
Molecular FormulaC17H24ClN3O2
Molecular Weight337.85 g/mol
Exact Mass337.16
IUPAC Name4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C17H24ClN3O2/c1-17(2,3)15(19)16(23)21-9-8-20(14(22)11-21)10-12-4-6-13(18)7-5-12/h4-7,15H,8-11,19H2,1-3H3/t15-/m1/s1
InChIKeyMDYOFJQFHGTUGK-OAHLLOKOSA-N
XLogP1.88
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-amino-2-methylbutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120501277
4-(2-amino-2-phenylacetyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119330494
4-(4-aminobutanoyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119330503
1-[(4-chlorophenyl)methyl]-4-[2-(2-methoxyethylamino)acetyl]piperazin-2-one;hydrochloride
CID 119795968
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70745152
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70782108
(2S)-2-amino-1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 119747798
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
(2R)-2-[4-[(4-chlorophenyl)methyl]-3-oxopiperazin-1-yl]butanoic acid
CID 129401535
4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1-[(4-chlorophenyl)methyl]piperazin-2-one;hydrochloride
CID 119795936
methyl N-[(2R)-1-[4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96572112

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one (CID 119795947) is 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one is CC(C)(C)[C@H](N)C(=O)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1.
What is the InChIKey of 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one?
The InChIKey is MDYOFJQFHGTUGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H24ClN3O2/c1-17(2,3)15(19)16(23)21-9-8-20(14(22)11-21)10-12-4-6-13(18)7-5-12/h4-7,15H,8-11,19H2,1-3H3/t15-/m1/s1.
What are the key properties of 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one?
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one has a molecular weight of 337.85 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 119795947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).