4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one

C16H23N3O2 — CID 124555736

IUPAC4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CC[C@H](N)c1ccccc1
InChIInChI=1S/C16H23N3O2/c1-16(2)15(21)18-10-11-19(16)14(20)9-8-13(17)12-6-4-3-5-7-12/h3-7,13H,8-11,17H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyBNSQGJXAROFQDL-ZDUSSCGKSA-N
MW289.38 g/mol
LogP1.20
Rot. Bonds4

About 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one

4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 124555736) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID124555736
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CC[C@H](N)c1ccccc1
InChIInChI=1S/C16H23N3O2/c1-16(2)15(21)18-10-11-19(16)14(20)9-8-13(17)12-6-4-3-5-7-12/h3-7,13H,8-11,17H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyBNSQGJXAROFQDL-ZDUSSCGKSA-N
XLogP1.20
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4R)-4-amino-4-phenylbutanoyl]-1,3,3-trimethylpiperazin-2-one
CID 124685403
3,3-dimethyl-4-(2-phenylacetyl)piperazin-2-one
CID 16863839
3,3-dimethyl-4-[3-(2-methylphenyl)propanoyl]piperazin-2-one
CID 63605872
4-[4-(benzenesulfonyl)butanoyl]-3,3-dimethylpiperazin-2-one
CID 16863880
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid
CID 63600580
2,2-dimethyl-3-oxo-N-phenylpiperazine-1-carboxamide
CID 53017589
3,3-dimethyl-4-(3-phenyl-2-sulfanylpropanoyl)piperazin-2-one
CID 107029793
4-(7-aminoheptanoyl)-3,3-dimethylpiperazin-2-one;hydrochloride
CID 119775007
benzyl (3S)-3-amino-4-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-oxobutanoate
CID 114274809
3,3-dimethyl-4-(2-methylsulfanylacetyl)piperazin-2-one
CID 63606717
4-(5-chloropentanoyl)-3,3-dimethylpiperazin-2-one
CID 63608228
2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-phenylacetic acid
CID 63606639

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one (CID 124555736) is 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CC[C@H](N)c1ccccc1.
What is the InChIKey of 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is BNSQGJXAROFQDL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2)15(21)18-10-11-19(16)14(20)9-8-13(17)12-6-4-3-5-7-12/h3-7,13H,8-11,17H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one?
4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 289.38 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-amino-4-phenylbutanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 124555736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).