(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one

C13H19NO2 — CID 58605319

IUPAC(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1=O
InChIInChI=1S/C13H19NO2/c1-5-7-13(8-6-2)9-11(10(3)15)14(4)12(13)16/h5-6,11H,1-2,7-9H2,3-4H3/t11-/m0/s1
InChIKeySDFOUNIMRYQRKB-NSHDSACASA-N
MW221.30 g/mol
LogP1.94
Rot. Bonds5

About (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one

(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one (PubChem CID 58605319) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
PubChem CID58605319
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
SMILESC=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1=O
InChIInChI=1S/C13H19NO2/c1-5-7-13(8-6-2)9-11(10(3)15)14(4)12(13)16/h5-6,11H,1-2,7-9H2,3-4H3/t11-/m0/s1
InChIKeySDFOUNIMRYQRKB-NSHDSACASA-N
XLogP1.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-(2-pent-4-enoylpyrrolidinyl)pentane-1,2-dione
CID 22257788
(2S)-1-[(2S,4S)-2-acetyl-4-methylpyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 58215025
(5S)-5-acetyl-1-methyl-3-prop-2-enylpyrrolidin-2-one
CID 58605212
1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
CID 58605517
Tert-butyl 2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705416
Tert-butyl 5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58705563
Tert-butyl 5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58705646
tert-butyl (2S)-2-acetyl-4,4-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58908543
tert-butyl (5S)-5-acetyl-2-oxo-3-prop-2-enylpyrrolidine-1-carboxylate
CID 58908555
tert-butyl (5S)-5-acetyl-2-oxo-3,3-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 58908815
1-[(3S)-2-acetyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 67561746
1-(2-Acetyl-4-methylpyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 67960914

Frequently Asked Questions

What is the IUPAC name of (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one (CID 58605319) is (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one is C=CCC1(CC=C)C[C@@H](C(C)=O)N(C)C1=O.
What is the InChIKey of (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one?
The InChIKey is SDFOUNIMRYQRKB-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-7-13(8-6-2)9-11(10(3)15)14(4)12(13)16/h5-6,11H,1-2,7-9H2,3-4H3/t11-/m0/s1.
What are the key properties of (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one?
(5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetyl-1-methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one is sourced from PubChem (CID 58605319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).