(3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one

C11H19NO — CID 163802079

IUPAC(3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one
SMILESCCC/C=C(\C)[C@H]1CNC(=O)[C@H]1C
InChIInChI=1S/C11H19NO/c1-4-5-6-8(2)10-7-12-11(13)9(10)3/h6,9-10H,4-5,7H2,1-3H3,(H,12,13)/b8-6+/t9-,10+/m0/s1
InChIKeyNFWGTZQLADRCGY-JSJQHLISSA-N
MW181.28 g/mol
LogP2.11
Rot. Bonds3

About (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one

(3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one (PubChem CID 163802079) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one
PubChem CID163802079
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one
SMILESCCC/C=C(\C)[C@H]1CNC(=O)[C@H]1C
InChIInChI=1S/C11H19NO/c1-4-5-6-8(2)10-7-12-11(13)9(10)3/h6,9-10H,4-5,7H2,1-3H3,(H,12,13)/b8-6+/t9-,10+/m0/s1
InChIKeyNFWGTZQLADRCGY-JSJQHLISSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one (CID 163802079) is (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one is CCC/C=C(\C)[C@H]1CNC(=O)[C@H]1C.
What is the InChIKey of (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one?
The InChIKey is NFWGTZQLADRCGY-JSJQHLISSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-5-6-8(2)10-7-12-11(13)9(10)3/h6,9-10H,4-5,7H2,1-3H3,(H,12,13)/b8-6+/t9-,10+/m0/s1.
What are the key properties of (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one?
(3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(E)-hex-2-en-2-yl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 163802079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).