1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one

C11H20N2O — CID 172577307

IUPAC1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)C(N(C)CC)C1
InChIInChI=1S/C11H20N2O/c1-5-11(14)13-7-9(3)10(8-13)12(4)6-2/h5,9-10H,1,6-8H2,2-4H3
InChIKeyJKRCLOJJVJIALN-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.97
Rot. Bonds3

About 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one

1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172577307) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172577307
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)C(N(C)CC)C1
InChIInChI=1S/C11H20N2O/c1-5-11(14)13-7-9(3)10(8-13)12(4)6-2/h5,9-10H,1,6-8H2,2-4H3
InChIKeyJKRCLOJJVJIALN-UHFFFAOYSA-N
XLogP0.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one (CID 172577307) is 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C)C(N(C)CC)C1.
What is the InChIKey of 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JKRCLOJJVJIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-11(14)13-7-9(3)10(8-13)12(4)6-2/h5,9-10H,1,6-8H2,2-4H3.
What are the key properties of 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172577307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).