1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one

C15H27NO — CID 89360665

IUPAC1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one
SMILESC=CCC1CCN(CC)C1C(=O)C(C)(C)CC
InChIInChI=1S/C15H27NO/c1-6-9-12-10-11-16(8-3)13(12)14(17)15(4,5)7-2/h6,12-13H,1,7-11H2,2-5H3
InChIKeyRCWRPJUWKZJRAI-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.28
Rot. Bonds6

About 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one

1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one (PubChem CID 89360665) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one
PubChem CID89360665
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one
SMILESC=CCC1CCN(CC)C1C(=O)C(C)(C)CC
InChIInChI=1S/C15H27NO/c1-6-9-12-10-11-16(8-3)13(12)14(17)15(4,5)7-2/h6,12-13H,1,7-11H2,2-5H3
InChIKeyRCWRPJUWKZJRAI-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one (CID 89360665) is 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one is C=CCC1CCN(CC)C1C(=O)C(C)(C)CC.
What is the InChIKey of 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one?
The InChIKey is RCWRPJUWKZJRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-6-9-12-10-11-16(8-3)13(12)14(17)15(4,5)7-2/h6,12-13H,1,7-11H2,2-5H3.
What are the key properties of 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one?
1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one has a molecular weight of 237.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 89360665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).