(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one

C11H19NO — CID 54259302

IUPAC(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one
SMILESC=C(C)CC[C@H]1CCN(CC)C1=O
InChIInChI=1S/C11H19NO/c1-4-12-8-7-10(11(12)13)6-5-9(2)3/h10H,2,4-8H2,1,3H3/t10-/m0/s1
InChIKeyRCINXZZPBUISBV-JTQLQIEISA-N
MW181.28 g/mol
LogP2.21
Rot. Bonds4

About (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one

(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one (PubChem CID 54259302) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one
PubChem CID54259302
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one
SMILESC=C(C)CC[C@H]1CCN(CC)C1=O
InChIInChI=1S/C11H19NO/c1-4-12-8-7-10(11(12)13)6-5-9(2)3/h10H,2,4-8H2,1,3H3/t10-/m0/s1
InChIKeyRCINXZZPBUISBV-JTQLQIEISA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
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)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one?
The IUPAC name of (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one (CID 54259302) is (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one is C=C(C)CC[C@H]1CCN(CC)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one?
The InChIKey is RCINXZZPBUISBV-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19NO/c1-4-12-8-7-10(11(12)13)6-5-9(2)3/h10H,2,4-8H2,1,3H3/t10-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one?
(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one has a molecular weight of 181.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one is sourced from PubChem (CID 54259302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).