(3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one

C13H23NO — CID 102446747

IUPAC(3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](C)[C@H](CC(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyQIPXWRPIEXXWRO-MNOVXSKESA-N
MW209.33 g/mol
LogP2.70
Rot. Bonds3

About (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one

(3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one (PubChem CID 102446747) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one
PubChem CID102446747
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C[C@@H](C)[C@H](CC(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m1/s1
InChIKeyQIPXWRPIEXXWRO-MNOVXSKESA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.70
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,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one (CID 102446747) is (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@@H](C)[C@H](CC(C)(C)C)C1=O.
What is the InChIKey of (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is QIPXWRPIEXXWRO-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23NO/c1-6-7-14-9-10(2)11(12(14)15)8-13(3,4)5/h6,10-11H,1,7-9H2,2-5H3/t10-,11+/m1/s1.
What are the key properties of (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one?
(3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 209.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 102446747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).