(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione

C13H16N2O2 — CID 139093059

IUPAC(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione
SMILESCN1C[C@H](Cc2ccccc2)N(C)C(=O)C1=O
InChIInChI=1S/C13H16N2O2/c1-14-9-11(15(2)13(17)12(14)16)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLFHWLUVPWBMWCY-NSHDSACASA-N
MW232.28 g/mol
LogP0.53
Rot. Bonds2

About (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione

(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione (PubChem CID 139093059) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione
PubChem CID139093059
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione
SMILESCN1C[C@H](Cc2ccccc2)N(C)C(=O)C1=O
InChIInChI=1S/C13H16N2O2/c1-14-9-11(15(2)13(17)12(14)16)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1
InChIKeyLFHWLUVPWBMWCY-NSHDSACASA-N
XLogP0.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-benzyl-1-methylaziridine
CID 87174257
(5R)-5-benzyl-1-methylimidazolidin-2-one
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CID 13416223
(5S)-5-benzyl-1-methylimidazolidin-2-one
CID 95426078
(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
4-[(4-aminophenyl)methyl]-1-benzyl-3-methylimidazolidin-2-one;hydrochloride
CID 19752585
5-benzyl-1-methylpiperazin-2-one
CID 44630649
4-benzyl-1-butylazetidin-2-one
CID 86190057
2-benzyl-1,4,7-trimethyl-1,4,7-triazonane
CID 19975076
2-benzyl-5-methylpiperidine-1-carboxylic acid
CID 175023427
(5-benzyl-1-methylpyrrolidin-3-yl)methanamine
CID 83855321
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563

Frequently Asked Questions

What is the IUPAC name of (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione?
The IUPAC name of (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione (CID 139093059) is (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione.
What is the SMILES notation for (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione?
The canonical SMILES for (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione is CN1C[C@H](Cc2ccccc2)N(C)C(=O)C1=O.
What is the InChIKey of (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione?
The InChIKey is LFHWLUVPWBMWCY-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-9-11(15(2)13(17)12(14)16)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione?
(5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione has a molecular weight of 232.28 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-benzyl-1,4-dimethylpiperazine-2,3-dione is sourced from PubChem (CID 139093059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).