1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one

C12H21NO — CID 106982177

IUPAC1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C12H21NO/c1-4-5-6-11(14)12(10(2)3)7-8-13-9-12/h4,10,13H,1,5-9H2,2-3H3
InChIKeyFWFPRHIFMHDVPX-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.16
Rot. Bonds5

About 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one

1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one (PubChem CID 106982177) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
PubChem CID106982177
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one
SMILESC=CCCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C12H21NO/c1-4-5-6-11(14)12(10(2)3)7-8-13-9-12/h4,10,13H,1,5-9H2,2-3H3
InChIKeyFWFPRHIFMHDVPX-UHFFFAOYSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylpyrrolidin-3-yl)pent-4-en-1-one
CID 116569923
3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
CID 106982318
3-tert-butylsulfonyl-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one
CID 106982343
2-cyclopropyl-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982172
1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone
CID 106982213
N-cyclopentyl-3-propan-2-yl-N-prop-2-enylpyrrolidine-3-carboxamide
CID 106980144
3-(oxolan-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)propan-1-one
CID 106982059
2-cyclohexyl-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982112
2-(4-methylphenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982093
N-(2,2-dimethylpropyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980333
3-propan-2-ylpyrrolidine-3-carbohydrazide
CID 106980734
1-(3-ethylpyrrolidin-3-yl)hex-5-en-1-one
CID 116570351

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
The IUPAC name of 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one (CID 106982177) is 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
The canonical SMILES for 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one is C=CCCC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
The InChIKey is FWFPRHIFMHDVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-6-11(14)12(10(2)3)7-8-13-9-12/h4,10,13H,1,5-9H2,2-3H3.
What are the key properties of 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one?
1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylpyrrolidin-3-yl)pent-4-en-1-one is sourced from PubChem (CID 106982177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).