1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

C19H26N2O4 — CID 100843926

IUPAC1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O4/c1-13(22)21-9-3-5-16(21)15-4-2-8-20(15)11-17(23)14-6-7-18-19(10-14)25-12-24-18/h6-7,10,15-17,23H,2-5,8-9,11-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyUQGTTXCERDQHPC-BRWVUGGUSA-N
MW346.43 g/mol
LogP1.92
Rot. Bonds4

About 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone

1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 100843926) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID100843926
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H26N2O4/c1-13(22)21-9-3-5-16(21)15-4-2-8-20(15)11-17(23)14-6-7-18-19(10-14)25-12-24-18/h6-7,10,15-17,23H,2-5,8-9,11-12H2,1H3/t15-,16-,17-/m1/s1
InChIKeyUQGTTXCERDQHPC-BRWVUGGUSA-N
XLogP1.92
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R)-2-[(2S)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95337310
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
1-[(2R)-2-[(2S)-1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315418
1-(1,3-benzodioxol-5-yl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 60979825
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 82121597
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
CID 60980183
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-4-methylpyridin-2-one
CID 62963594
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-N-cyclopropylacetamide
CID 60908969
1-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpropan-2-one
CID 116860043
1-[(2R)-2-[(2S)-1-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95316604

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone (CID 100843926) is 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is UQGTTXCERDQHPC-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(22)21-9-3-5-16(21)15-4-2-8-20(15)11-17(23)14-6-7-18-19(10-14)25-12-24-18/h6-7,10,15-17,23H,2-5,8-9,11-12H2,1H3/t15-,16-,17-/m1/s1.
What are the key properties of 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone?
1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(2R)-1-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 100843926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).