2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one

C12H17NO3 — CID 82064657

IUPAC2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESCc1occc(=O)c1OCCN1CCCC1
InChIInChI=1S/C12H17NO3/c1-10-12(11(14)4-8-15-10)16-9-7-13-5-2-3-6-13/h4,8H,2-3,5-7,9H2,1H3
InChIKeyDVBLRRPBQQXVQR-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.42
Rot. Bonds4

About 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one

2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one (PubChem CID 82064657) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one.

Molecular Properties

Compound Name2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one
PubChem CID82064657
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one
SMILESCc1occc(=O)c1OCCN1CCCC1
InChIInChI=1S/C12H17NO3/c1-10-12(11(14)4-8-15-10)16-9-7-13-5-2-3-6-13/h4,8H,2-3,5-7,9H2,1H3
InChIKeyDVBLRRPBQQXVQR-UHFFFAOYSA-N
XLogP1.42
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Ethoxy-2-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 58662221
2-(1-Methylpyrrolidin-3-yl)oxycyclohexa-2,5-diene-1,4-dione
CID 69728904
[4-Oxo-6-(pyrrolidin-1-ylmethyl)pyran-3-yl] acetate
CID 87956547
2-(Pyrrolidin-1-ylmethyl)pyran-4-one
CID 174521542
2-(Chloromethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82064005
2-(Aminomethyl)-5-(2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82064049
2-Methyl-3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyran-4-one
CID 82064551
2-(2-methyl-4-oxopyran-3-yl)oxy-N,N-dipropylacetamide
CID 82064558
N-butyl-N-methyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064560
3-[2-(Dimethylamino)ethoxy]-2-methylpyran-4-one
CID 82064664
2-Methyl-3-(2-piperidin-1-ylethoxy)pyran-4-one
CID 82064668
3-[3-(Dimethylamino)propoxy]-2-methylpyran-4-one
CID 82064670

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The IUPAC name of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one (CID 82064657) is 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one.
What is the SMILES notation for 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The canonical SMILES for 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one is Cc1occc(=O)c1OCCN1CCCC1.
What is the InChIKey of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
The InChIKey is DVBLRRPBQQXVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-10-12(11(14)4-8-15-10)16-9-7-13-5-2-3-6-13/h4,8H,2-3,5-7,9H2,1H3.
What are the key properties of 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one?
2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one has a molecular weight of 223.27 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-pyrrolidin-1-ylethoxy)pyran-4-one is sourced from PubChem (CID 82064657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).