3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

C18H20N2O3 — CID 95579179

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C18H20N2O3/c21-18(20-10-2-4-15(20)14-3-1-9-19-14)8-6-13-5-7-16-17(11-13)23-12-22-16/h1,3,5,7,9,11,15,19H,2,4,6,8,10,12H2/t15-/m1/s1
InChIKeyNKZSNSWJHBCBEJ-OAHLLOKOSA-N
MW312.37 g/mol
LogP3.04
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95579179) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID95579179
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1ccc[nH]1
InChIInChI=1S/C18H20N2O3/c21-18(20-10-2-4-15(20)14-3-1-9-19-14)8-6-13-5-7-16-17(11-13)23-12-22-16/h1,3,5,7,9,11,15,19H,2,4,6,8,10,12H2/t15-/m1/s1
InChIKeyNKZSNSWJHBCBEJ-OAHLLOKOSA-N
XLogP3.04
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
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3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 95579179) is 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1ccc[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is NKZSNSWJHBCBEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O3/c21-18(20-10-2-4-15(20)14-3-1-9-19-14)8-6-13-5-7-16-17(11-13)23-12-22-16/h1,3,5,7,9,11,15,19H,2,4,6,8,10,12H2/t15-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 312.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95579179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).