2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one

C13H21NO2 — CID 91452980

IUPAC2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCCN1C1CCOCC1
InChIInChI=1S/C13H21NO2/c1-10(2)13(15)12-4-3-7-14(12)11-5-8-16-9-6-11/h11-12H,1,3-9H2,2H3
InChIKeyABGYWVYKDCETEK-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.77
Rot. Bonds3

About 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one

2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one (PubChem CID 91452980) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one
PubChem CID91452980
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCCN1C1CCOCC1
InChIInChI=1S/C13H21NO2/c1-10(2)13(15)12-4-3-7-14(12)11-5-8-16-9-6-11/h11-12H,1,3-9H2,2H3
InChIKeyABGYWVYKDCETEK-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one (CID 91452980) is 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one is C=C(C)C(=O)C1CCCN1C1CCOCC1.
What is the InChIKey of 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one?
The InChIKey is ABGYWVYKDCETEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(2)13(15)12-4-3-7-14(12)11-5-8-16-9-6-11/h11-12H,1,3-9H2,2H3.
What are the key properties of 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one?
2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one has a molecular weight of 223.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 91452980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).