(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one

C17H22N2O4 — CID 93322496

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
SMILESCC(C)CC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)[C@@H]1C
InChIInChI=1S/C17H22N2O4/c1-11(2)8-16(20)18-6-7-19(17(21)12(18)3)13-4-5-14-15(9-13)23-10-22-14/h4-5,9,11-12H,6-8,10H2,1-3H3/t12-/m0/s1
InChIKeyZFUJAYLYMIZTPN-LBPRGKRZSA-N
MW318.37 g/mol
LogP2.03
Rot. Bonds3

About (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one

(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one (PubChem CID 93322496) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
PubChem CID93322496
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
SMILESCC(C)CC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)[C@@H]1C
InChIInChI=1S/C17H22N2O4/c1-11(2)8-16(20)18-6-7-19(17(21)12(18)3)13-4-5-14-15(9-13)23-10-22-14/h4-5,9,11-12H,6-8,10H2,1-3H3/t12-/m0/s1
InChIKeyZFUJAYLYMIZTPN-LBPRGKRZSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
CID 46036109
1-(1,3-benzodioxol-5-yl)-4-(3-bromobenzoyl)-3-methylpiperazin-2-one
CID 46155649
ethyl 2-[4-(1,3-benzodioxol-5-yl)-2-methyl-3-oxopiperazin-1-yl]acetate
CID 24716088
4-(1,3-benzodioxole-5-carbonyl)-3-methyl-1-phenylpiperazin-2-one
CID 24716700
1-(2,5-dimethoxyphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 24715908
(3R)-1-(5-chloro-2-methoxyphenyl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one
CID 93323367
1-(1,3-benzodioxol-5-yl)-3-methylpiperazin-2-one
CID 24716105
4-(1,3-benzodioxole-5-carbonyl)-1-(2-chlorophenyl)-3-methylpiperazin-2-one
CID 46036244
1-(1,3-benzodioxol-5-yl)-2-oxoazetidine-3-carboxylic acid
CID 82476080
1-(3-fluoro-4-methylphenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
CID 24715980
(3R)-1-(3-chloro-4-methylphenyl)-3-methyl-4-propanoylpiperazin-2-one
CID 93321640
1-(3,4-dimethylphenyl)-4-(2-methoxyacetyl)-3-methylpiperazin-2-one
CID 24716639

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one (CID 93322496) is (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one is CC(C)CC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)[C@@H]1C.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
The InChIKey is ZFUJAYLYMIZTPN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-11(2)8-16(20)18-6-7-19(17(21)12(18)3)13-4-5-14-15(9-13)23-10-22-14/h4-5,9,11-12H,6-8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one?
(3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one has a molecular weight of 318.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-3-methyl-4-(3-methylbutanoyl)piperazin-2-one is sourced from PubChem (CID 93322496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).