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

C19H26N2O3 — CID 129428352

IUPAC3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O3/c1-20-10-2-4-15(20)16-5-3-11-21(16)19(22)9-7-14-6-8-17-18(12-14)24-13-23-17/h6,8,12,15-16H,2-5,7,9-11,13H2,1H3/t15-,16-/m1/s1
InChIKeyUPNAQGRBXLRPKS-HZPDHXFCSA-N
MW330.43 g/mol
LogP2.43
Rot. Bonds4

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

3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 129428352) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID129428352
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O3/c1-20-10-2-4-15(20)16-5-3-11-21(16)19(22)9-7-14-6-8-17-18(12-14)24-13-23-17/h6,8,12,15-16H,2-5,7,9-11,13H2,1H3/t15-,16-/m1/s1
InChIKeyUPNAQGRBXLRPKS-HZPDHXFCSA-N
XLogP2.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)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-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 129428352) is 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is CN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is UPNAQGRBXLRPKS-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-20-10-2-4-15(20)16-5-3-11-21(16)19(22)9-7-14-6-8-17-18(12-14)24-13-23-17/h6,8,12,15-16H,2-5,7,9-11,13H2,1H3/t15-,16-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 330.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129428352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).