1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone

C14H15NO4 — CID 82121597

IUPAC1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO4/c1-9(16)15-6-2-3-11(15)14(17)10-4-5-12-13(7-10)19-8-18-12/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyVYTVDIPXKMLRKT-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.61
Rot. Bonds2

About 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone

1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone (PubChem CID 82121597) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
PubChem CID82121597
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H15NO4/c1-9(16)15-6-2-3-11(15)14(17)10-4-5-12-13(7-10)19-8-18-12/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyVYTVDIPXKMLRKT-UHFFFAOYSA-N
XLogP1.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 42789419
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
CID 110601796
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
1-acetyl-N-(6-amino-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 119617953
N-(2-amino-1-cyclopropylethyl)-1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxamide
CID 119613771
1-(1,3-benzodioxole-5-carbonyl)-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 127325677
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543515
1-(1,3-benzodioxole-5-carbonyl)-N-piperidin-4-ylpyrrolidine-2-carboxamide
CID 119386716
1-[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167712
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)pyrrolidine-2-carboxylic acid
CID 51885517

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone (CID 82121597) is 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VYTVDIPXKMLRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(16)15-6-2-3-11(15)14(17)10-4-5-12-13(7-10)19-8-18-12/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone?
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone has a molecular weight of 261.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 82121597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).