(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol

C15H22N2O3 — CID 118916424

IUPAC(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol
SMILES[2H]C1([2H])N(C[C@@H](N)[C@H](O)c2ccc3c(c2)OCCO3)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H22N2O3/c16-12(10-17-5-1-2-6-17)15(18)11-3-4-13-14(9-11)20-8-7-19-13/h3-4,9,12,15,18H,1-2,5-8,10,16H2/t12-,15-/m1/s1/i1D2,2D2,5D2,6D2
InChIKeyMPRDYMIZJFVAAH-PPEJKXBNSA-N
MW286.40 g/mol
LogP0.91
Rot. Bonds4

About (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol

(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol (PubChem CID 118916424) has the molecular formula C15H22N2O3 and a molecular weight of 286.40 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol
PubChem CID118916424
Molecular FormulaC15H22N2O3
Molecular Weight286.40 g/mol
Exact Mass286.21
IUPAC Name(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol
SMILES[2H]C1([2H])N(C[C@@H](N)[C@H](O)c2ccc3c(c2)OCCO3)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C15H22N2O3/c16-12(10-17-5-1-2-6-17)15(18)11-3-4-13-14(9-11)20-8-7-19-13/h3-4,9,12,15,18H,1-2,5-8,10,16H2/t12-,15-/m1/s1/i1D2,2D2,5D2,6D2
InChIKeyMPRDYMIZJFVAAH-PPEJKXBNSA-N
XLogP0.91
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol with MolForge

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Related Compounds

(2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70826390
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol
CID 122470624
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylamino)butan-1-ol
CID 83922120
(1R,2R)-2-amino-1-[(3S)-3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl]-3-piperidin-1-ylpropan-1-ol
CID 134288494
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol?
The IUPAC name of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol (CID 118916424) is (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol.
What is the SMILES notation for (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol?
The canonical SMILES for (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol is [2H]C1([2H])N(C[C@@H](N)[C@H](O)c2ccc3c(c2)OCCO3)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol?
The InChIKey is MPRDYMIZJFVAAH-PPEJKXBNSA-N. The full InChI is InChI=1S/C15H22N2O3/c16-12(10-17-5-1-2-6-17)15(18)11-3-4-13-14(9-11)20-8-7-19-13/h3-4,9,12,15,18H,1-2,5-8,10,16H2/t12-,15-/m1/s1/i1D2,2D2,5D2,6D2.
What are the key properties of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol?
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol has a molecular weight of 286.40 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol is sourced from PubChem (CID 118916424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).