1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C14H19NO3 — CID 73440076

IUPAC1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(C)=O)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-10(16)15-8-4-5-13(15)12-7-6-11(17-2)9-14(12)18-3/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyZLTQVLFROICHMF-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.39
Rot. Bonds3

About 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 73440076) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID73440076
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C2CCCN2C(C)=O)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-10(16)15-8-4-5-13(15)12-7-6-11(17-2)9-14(12)18-3/h6-7,9,13H,4-5,8H2,1-3H3
InChIKeyZLTQVLFROICHMF-UHFFFAOYSA-N
XLogP2.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 73440076) is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(C2CCCN2C(C)=O)c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZLTQVLFROICHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(16)15-8-4-5-13(15)12-7-6-11(17-2)9-14(12)18-3/h6-7,9,13H,4-5,8H2,1-3H3.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 249.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 73440076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).