(3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one

C15H19BrN2O2 — CID 93321125

IUPAC(3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
SMILESCC(C)C(=O)N1CCN(c2ccc(Br)cc2)C(=O)[C@@H]1C
InChIInChI=1S/C15H19BrN2O2/c1-10(2)14(19)17-8-9-18(15(20)11(17)3)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyNYCICBLWMIWUHV-NSHDSACASA-N
MW339.23 g/mol
LogP2.67
Rot. Bonds2

About (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one

(3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one (PubChem CID 93321125) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
PubChem CID93321125
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name(3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one
SMILESCC(C)C(=O)N1CCN(c2ccc(Br)cc2)C(=O)[C@@H]1C
InChIInChI=1S/C15H19BrN2O2/c1-10(2)14(19)17-8-9-18(15(20)11(17)3)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1
InChIKeyNYCICBLWMIWUHV-NSHDSACASA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one (CID 93321125) is (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one is CC(C)C(=O)N1CCN(c2ccc(Br)cc2)C(=O)[C@@H]1C.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one?
The InChIKey is NYCICBLWMIWUHV-NSHDSACASA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-10(2)14(19)17-8-9-18(15(20)11(17)3)13-6-4-12(16)5-7-13/h4-7,10-11H,8-9H2,1-3H3/t11-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one?
(3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one has a molecular weight of 339.23 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-methyl-4-(2-methylpropanoyl)piperazin-2-one is sourced from PubChem (CID 93321125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).