[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C17H18N2O3 — CID 84584775

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccn1-c1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C17H18N2O3/c20-17(18-7-1-2-8-18)14-4-3-9-19(14)13-5-6-15-16(12-13)22-11-10-21-15/h3-6,9,12H,1-2,7-8,10-11H2
InChIKeyBMBADVOJQLCXDK-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.48
Rot. Bonds2

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 84584775) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID84584775
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccn1-c1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C17H18N2O3/c20-17(18-7-1-2-8-18)14-4-3-9-19(14)13-5-6-15-16(12-13)22-11-10-21-15/h3-6,9,12H,1-2,7-8,10-11H2
InChIKeyBMBADVOJQLCXDK-UHFFFAOYSA-N
XLogP2.48
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 84584775) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is O=C(c1cccn1-c1ccc2c(c1)OCCO2)N1CCCC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BMBADVOJQLCXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(18-7-1-2-8-18)14-4-3-9-19(14)13-5-6-15-16(12-13)22-11-10-21-15/h3-6,9,12H,1-2,7-8,10-11H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 298.34 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 84584775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).