2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone

C14H17NO4 — CID 170759940

IUPAC2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
SMILESCOc1cc2c(cc1CC(=O)N1CCCC1)OCO2
InChIInChI=1S/C14H17NO4/c1-17-11-8-13-12(18-9-19-13)6-10(11)7-14(16)15-4-2-3-5-15/h6,8H,2-5,7,9H2,1H3
InChIKeyKPFVUJPTRWSYGP-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.59
Rot. Bonds3

About 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone

2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 170759940) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
PubChem CID170759940
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
SMILESCOc1cc2c(cc1CC(=O)N1CCCC1)OCO2
InChIInChI=1S/C14H17NO4/c1-17-11-8-13-12(18-9-19-13)6-10(11)7-14(16)15-4-2-3-5-15/h6,8H,2-5,7,9H2,1H3
InChIKeyKPFVUJPTRWSYGP-UHFFFAOYSA-N
XLogP1.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 838646
2-(4-bromo-2-methoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 155293571
2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770188
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 78414923

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone (CID 170759940) is 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone is COc1cc2c(cc1CC(=O)N1CCCC1)OCO2.
What is the InChIKey of 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is KPFVUJPTRWSYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-11-8-13-12(18-9-19-13)6-10(11)7-14(16)15-4-2-3-5-15/h6,8H,2-5,7,9H2,1H3.
What are the key properties of 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone?
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 263.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 170759940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).