(3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one

C11H20N2O — CID 89319819

IUPAC(3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one
SMILESC=C(C)[C@H]1CN[C@@H](CCCC)C(=O)N1
InChIInChI=1S/C11H20N2O/c1-4-5-6-9-11(14)13-10(7-12-9)8(2)3/h9-10,12H,2,4-7H2,1,3H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyADQHLIZXGSNAAQ-VHSXEESVSA-N
MW196.29 g/mol
LogP1.21
Rot. Bonds4

About (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one

(3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one (PubChem CID 89319819) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one
PubChem CID89319819
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one
SMILESC=C(C)[C@H]1CN[C@@H](CCCC)C(=O)N1
InChIInChI=1S/C11H20N2O/c1-4-5-6-9-11(14)13-10(7-12-9)8(2)3/h9-10,12H,2,4-7H2,1,3H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyADQHLIZXGSNAAQ-VHSXEESVSA-N
XLogP1.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one?
The IUPAC name of (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one (CID 89319819) is (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one.
What is the SMILES notation for (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one?
The canonical SMILES for (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one is C=C(C)[C@H]1CN[C@@H](CCCC)C(=O)N1.
What is the InChIKey of (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one?
The InChIKey is ADQHLIZXGSNAAQ-VHSXEESVSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-5-6-9-11(14)13-10(7-12-9)8(2)3/h9-10,12H,2,4-7H2,1,3H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one?
(3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one has a molecular weight of 196.29 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-butyl-6-prop-1-en-2-ylpiperazin-2-one is sourced from PubChem (CID 89319819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).