1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one

C15H25NO — CID 123374032

IUPAC1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one
SMILESC=CC(C(=O)N1CCC(C)(C(=C)C)C1)C(C)C
InChIInChI=1S/C15H25NO/c1-7-13(11(2)3)14(17)16-9-8-15(6,10-16)12(4)5/h7,11,13H,1,4,8-10H2,2-3,5-6H3
InChIKeyYVTSZAMFYCEYCB-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.26
Rot. Bonds4

About 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one

1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one (PubChem CID 123374032) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one.

Molecular Properties

Compound Name1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one
PubChem CID123374032
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one
SMILESC=CC(C(=O)N1CCC(C)(C(=C)C)C1)C(C)C
InChIInChI=1S/C15H25NO/c1-7-13(11(2)3)14(17)16-9-8-15(6,10-16)12(4)5/h7,11,13H,1,4,8-10H2,2-3,5-6H3
InChIKeyYVTSZAMFYCEYCB-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-azaspiro[4.4]non-7-EN-1-one
CID 71339218
1-Methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
CID 86255489
3-Methyl-1-pyrrolidin-1-ylpent-4-en-1-one
CID 118493260
(4S)-1-methyl-4-prop-1-en-2-ylpyrrolidin-2-one
CID 146560714
1-Methyl-3-prop-2-enyl-3-(trifluoromethyl)pyrrolidin-2-one
CID 137473620
1-Methyl-3-(prop-2-en-1-yl)pyrrolidin-2-one
CID 13088193
[1-(2,2-Dimethylpent-4-enyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 56702288
(3R,4R)-3-(2,2-dimethylpropyl)-4-methyl-1-prop-2-enylpyrrolidin-2-one
CID 15258082
3,3-Dimethyl-1-pyrrolidin-1-ylpent-4-en-1-one
CID 54458389
3-Ethenyl-1,3,4,4,5,5-hexamethylpyrrolidin-2-one
CID 59547379
3-Ethenyl-1-ethyl-1-methylpyrrolidin-1-ium-2-one
CID 66893154
1-Methyl-4-prop-2-enylpyrrolidin-2-one
CID 67434574

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one?
The IUPAC name of 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one (CID 123374032) is 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one.
What is the SMILES notation for 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one?
The canonical SMILES for 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one is C=CC(C(=O)N1CCC(C)(C(=C)C)C1)C(C)C.
What is the InChIKey of 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one?
The InChIKey is YVTSZAMFYCEYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-7-13(11(2)3)14(17)16-9-8-15(6,10-16)12(4)5/h7,11,13H,1,4,8-10H2,2-3,5-6H3.
What are the key properties of 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one?
1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one has a molecular weight of 235.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-prop-1-en-2-ylpyrrolidin-1-yl)-2-propan-2-ylbut-3-en-1-one is sourced from PubChem (CID 123374032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).