(3S)-3-(4-methylbenzoyl)piperazin-2-one

C12H14N2O2 — CID 29320831

IUPAC(3S)-3-(4-methylbenzoyl)piperazin-2-one
SMILESCc1ccc(C(=O)[C@@H]2NCCNC2=O)cc1
InChIInChI=1S/C12H14N2O2/c1-8-2-4-9(5-3-8)11(15)10-12(16)14-7-6-13-10/h2-5,10,13H,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyCSHZDXHXDUVMOB-JTQLQIEISA-N
MW218.26 g/mol
LogP0.27
Rot. Bonds2

About (3S)-3-(4-methylbenzoyl)piperazin-2-one

(3S)-3-(4-methylbenzoyl)piperazin-2-one (PubChem CID 29320831) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (3S)-3-(4-methylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-methylbenzoyl)piperazin-2-one
PubChem CID29320831
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(3S)-3-(4-methylbenzoyl)piperazin-2-one
SMILESCc1ccc(C(=O)[C@@H]2NCCNC2=O)cc1
InChIInChI=1S/C12H14N2O2/c1-8-2-4-9(5-3-8)11(15)10-12(16)14-7-6-13-10/h2-5,10,13H,6-7H2,1H3,(H,14,16)/t10-/m0/s1
InChIKeyCSHZDXHXDUVMOB-JTQLQIEISA-N
XLogP0.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-benzoylpiperazin-2-one
CID 29320826
(4-methylphenyl)-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 116561967
2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid;(3R)-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 66660726
N-(4-methylphenyl)-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 941045
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
(3R)-3-[2-(4-methylphenyl)-2-oxoethyl]piperidin-2-one
CID 159856465
(3R)-3-[[4-(4-methylphenyl)phenyl]methyl]piperazin-2-one
CID 95813178
5-(4-methylbenzoyl)pyrrolidin-2-one
CID 86062507
3-(4-methylbenzoyl)cyclohexane-1,2-dione
CID 104539655
(3S)-3-(3-methylphenyl)piperazin-2-one
CID 55252949
2-methylazetidine;4-methylbenzamide
CID 67940263
3-(4-methylbenzoyl)cyclopentan-1-one
CID 79639548

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylbenzoyl)piperazin-2-one?
The IUPAC name of (3S)-3-(4-methylbenzoyl)piperazin-2-one (CID 29320831) is (3S)-3-(4-methylbenzoyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-(4-methylbenzoyl)piperazin-2-one?
The canonical SMILES for (3S)-3-(4-methylbenzoyl)piperazin-2-one is Cc1ccc(C(=O)[C@@H]2NCCNC2=O)cc1.
What is the InChIKey of (3S)-3-(4-methylbenzoyl)piperazin-2-one?
The InChIKey is CSHZDXHXDUVMOB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-2-4-9(5-3-8)11(15)10-12(16)14-7-6-13-10/h2-5,10,13H,6-7H2,1H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (3S)-3-(4-methylbenzoyl)piperazin-2-one?
(3S)-3-(4-methylbenzoyl)piperazin-2-one has a molecular weight of 218.26 g/mol, XLogP of 0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylbenzoyl)piperazin-2-one is sourced from PubChem (CID 29320831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).