(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol

C24H38N2O4 — CID 126605202

IUPAC(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESCCCCCCCC1OC1N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H38N2O4/c1-2-3-4-5-6-9-21-24(30-21)25-19(17-26-12-7-8-13-26)23(27)18-10-11-20-22(16-18)29-15-14-28-20/h10-11,16,19,21,23-25,27H,2-9,12-15,17H2,1H3/t19-,21?,23-,24?/m1/s1
InChIKeyKPKWPTHXYYRHDL-VCERZCPPSA-N
MW418.58 g/mol
LogP3.63
Rot. Bonds12

About (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol

(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 126605202) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID126605202
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESCCCCCCCC1OC1N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H38N2O4/c1-2-3-4-5-6-9-21-24(30-21)25-19(17-26-12-7-8-13-26)23(27)18-10-11-20-22(16-18)29-15-14-28-20/h10-11,16,19,21,23-25,27H,2-9,12-15,17H2,1H3/t19-,21?,23-,24?/m1/s1
InChIKeyKPKWPTHXYYRHDL-VCERZCPPSA-N
XLogP3.63
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]nonanamide
CID 59280122
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-methylheptanamide
CID 70270976
1-butyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
CID 123938466
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylbut-3-en-1-ol;N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]hexadecanamide
CID 91468091
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(4-methylpiperidin-1-yl)propan-2-yl]octanamide;methane
CID 160876925
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine
CID 91152177
(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 59531196
2-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol;ethane;methanol
CID 145298385
N-[(1S,2R)-3-(3-azabicyclo[3.1.0]hexan-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 148936737
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
CID 164791358
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluoropyrrolidin-1-yl)-1-hydroxypropan-2-yl]octanamide
CID 58369370
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-[(2R)-2-methylpyrrolidin-1-yl]propan-2-yl]octanamide
CID 71140785

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol (CID 126605202) is (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol is CCCCCCCC1OC1N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is KPKWPTHXYYRHDL-VCERZCPPSA-N. The full InChI is InChI=1S/C24H38N2O4/c1-2-3-4-5-6-9-21-24(30-21)25-19(17-26-12-7-8-13-26)23(27)18-10-11-20-22(16-18)29-15-14-28-20/h10-11,16,19,21,23-25,27H,2-9,12-15,17H2,1H3/t19-,21?,23-,24?/m1/s1.
What are the key properties of (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol?
(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 418.58 g/mol, XLogP of 3.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-heptyloxiran-2-yl)amino]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 126605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).