1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

C11H19NO — CID 91258061

IUPAC1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CC(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-11(13)12-6-5-10(8-12)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3
InChIKeyONLPYFVQWIVJOE-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.07
Rot. Bonds3

About 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 91258061) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID91258061
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(CC(C)C)C1
InChIInChI=1S/C11H19NO/c1-4-11(13)12-6-5-10(8-12)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3
InChIKeyONLPYFVQWIVJOE-UHFFFAOYSA-N
XLogP2.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 91258061) is 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(CC(C)C)C1.
What is the InChIKey of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ONLPYFVQWIVJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-11(13)12-6-5-10(8-12)7-9(2)3/h4,9-10H,1,5-8H2,2-3H3.
What are the key properties of 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 181.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91258061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).