(3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one

C8H13NO — CID 89476528

IUPAC(3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)[C@@H]1CNC(=O)[C@H]1C
InChIInChI=1S/C8H13NO/c1-5(2)7-4-9-8(10)6(7)3/h6-7H,1,4H2,2-3H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyXZCNSIBRRBMWSQ-BQBZGAKWSA-N
MW139.20 g/mol
LogP0.94
Rot. Bonds1

About (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one

(3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one (PubChem CID 89476528) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one
PubChem CID89476528
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)[C@@H]1CNC(=O)[C@H]1C
InChIInChI=1S/C8H13NO/c1-5(2)7-4-9-8(10)6(7)3/h6-7H,1,4H2,2-3H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyXZCNSIBRRBMWSQ-BQBZGAKWSA-N
XLogP0.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Allylpyrrolidin-2-one
CID 13839124
(4S)-1-methyl-4-prop-1-en-2-ylpyrrolidin-2-one
CID 146560714
(4S)-4-(1,1-difluoropent-1-en-3-yl)pyrrolidin-2-one
CID 117688359
(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one
CID 166973422
(3R,5R)-5-(1-fluoroethenyl)-3-methylpyrrolidin-2-one
CID 169668168
2-Pyrrolidinone, 3-(1-methylethenyl)-
CID 15744913
(3S,5R)-3,5-bis(ethenyl)pyrrolidin-2-one
CID 55299708
4-(But-3-enyl)pyrrolidin-2-one
CID 129860478
(5R)-4-methylidene-5-propan-2-ylpyrrolidin-2-one
CID 178327413
(3R)-3-prop-2-enylpyrrolidin-2-one
CID 641537
3-(3-Buten-1-YL)-2-pyrrolidinone
CID 14974622
4-Methyl-5-(2-propenyl)pyrrolidin-2-one
CID 18782103

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one (CID 89476528) is (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one is C=C(C)[C@@H]1CNC(=O)[C@H]1C.
What is the InChIKey of (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one?
The InChIKey is XZCNSIBRRBMWSQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H13NO/c1-5(2)7-4-9-8(10)6(7)3/h6-7H,1,4H2,2-3H3,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one?
(3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-prop-1-en-2-ylpyrrolidin-2-one is sourced from PubChem (CID 89476528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).