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

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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).