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

C12H19NO2 — CID 59951640

IUPAC(3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one
SMILESC=C(C)CC[C@H]1CCN(CC(C)=O)C1=O
InChIInChI=1S/C12H19NO2/c1-9(2)4-5-11-6-7-13(12(11)15)8-10(3)14/h11H,1,4-8H2,2-3H3/t11-/m0/s1
InChIKeyUBHZYWZUSQHPFT-NSHDSACASA-N
MW209.29 g/mol
LogP1.78
Rot. Bonds5

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

(3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one (PubChem CID 59951640) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one
PubChem CID59951640
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one
SMILESC=C(C)CC[C@H]1CCN(CC(C)=O)C1=O
InChIInChI=1S/C12H19NO2/c1-9(2)4-5-11-6-7-13(12(11)15)8-10(3)14/h11H,1,4-8H2,2-3H3/t11-/m0/s1
InChIKeyUBHZYWZUSQHPFT-NSHDSACASA-N
XLogP1.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.78
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

Pyrrolidin-2-one, N-(2-methyl-4-methylenecyclopentanoyl)-
CID 578866
Pyrrolidin-2-one, trans-N-(2-methyl-3-methylenecyclopentanecarbonyl)-
CID 91698978
(3S)-1-ethyl-3-(3-methylbut-3-enyl)pyrrolidin-2-one
CID 54259302
(5S)-5-acetyl-1-methyl-3-prop-2-enylpyrrolidin-2-one
CID 58605212
1-(1-Acetyl-2-prop-1-en-2-ylpyrrolidin-3-yl)ethanone
CID 59027811
1-(4-Methyl-2-oxopentyl)-4-propylpyrrolidin-2-one
CID 68376975
1-(2-Oxopentyl)-4-propylpyrrolidin-2-one
CID 68377542
3-Ethenyl-1-(6-oxoheptyl)pyrrolidine-2,5-dione
CID 68395031
5-Ethyl-1-(4-methylidenecyclohexanecarbonyl)pyrrolidin-3-one
CID 91082136
1-[(2S)-1-acetyl-3-prop-2-enylpyrrolidin-2-yl]ethanone
CID 117744542
1-[(2S,3S)-1-acetyl-3-prop-2-enylpyrrolidin-2-yl]ethanone
CID 117744590
1-[3-(Dimethylamino)propyl]-3-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 124094148

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one (CID 59951640) is (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one is C=C(C)CC[C@H]1CCN(CC(C)=O)C1=O.
What is the InChIKey of (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one?
The InChIKey is UBHZYWZUSQHPFT-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(2)4-5-11-6-7-13(12(11)15)8-10(3)14/h11H,1,4-8H2,2-3H3/t11-/m0/s1.
What are the key properties of (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one?
(3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one has a molecular weight of 209.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methylbut-3-enyl)-1-(2-oxopropyl)pyrrolidin-2-one is sourced from PubChem (CID 59951640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).