1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone

C12H13NO3 — CID 785832

IUPAC1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C12H13NO3/c14-12(13-5-1-2-6-13)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2
InChIKeyOHNMXDCVKSTQQF-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.65
Rot. Bonds1

About 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone

1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone (PubChem CID 785832) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone
PubChem CID785832
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C12H13NO3/c14-12(13-5-1-2-6-13)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2
InChIKeyOHNMXDCVKSTQQF-UHFFFAOYSA-N
XLogP1.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone (CID 785832) is 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone?
The InChIKey is OHNMXDCVKSTQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(13-5-1-2-6-13)9-3-4-10-11(7-9)16-8-15-10/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone?
1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone has a molecular weight of 219.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(pyrrolidin-1-yl)methanone is sourced from PubChem (CID 785832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).