[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate

C23H36N2O7S — CID 153357423

IUPAC[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
SMILESCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OS(=O)(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H36N2O7S/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(32-33(27,28)29)18-10-11-20-21(16-18)31-15-14-30-20/h10-11,16,19,23H,2-9,12-15,17H2,1H3,(H,24,26)(H,27,28,29)/t19-,23-/m1/s1
InChIKeyJJKVOGIFRGTTPC-AUSIDOKSSA-N
MW484.62 g/mol
LogP3.26
Rot. Bonds13

About [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate (PubChem CID 153357423) has the molecular formula C23H36N2O7S and a molecular weight of 484.62 g/mol. Its IUPAC name is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
PubChem CID153357423
Molecular FormulaC23H36N2O7S
Molecular Weight484.62 g/mol
Exact Mass484.22
IUPAC Name[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate
SMILESCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OS(=O)(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H36N2O7S/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(32-33(27,28)29)18-10-11-20-21(16-18)31-15-14-30-20/h10-11,16,19,23H,2-9,12-15,17H2,1H3,(H,24,26)(H,27,28,29)/t19-,23-/m1/s1
InChIKeyJJKVOGIFRGTTPC-AUSIDOKSSA-N
XLogP3.26
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate 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
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(heptanoylamino)-3-pyrrolidin-1-ylpropyl] 3-morpholin-4-ylpropanoate
CID 170204308
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(1-hydroxy-2,2-dimethylpropoxy)methoxy]-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 166768187
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
CID 153357467
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 158335696
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-5-pyrrolidin-1-ylpentan-3-yl]octanamide
CID 142458543
N-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]octanamide
CID 70230572
(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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methoxy-3-pyrrolidin-1-ylpropan-2-yl]octan-1-amine
CID 91152177
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-[(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
N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-7-(4-ethylphenyl)-7-oxoheptanamide
CID 149333264

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate?
The IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate (CID 153357423) is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate.
What is the SMILES notation for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate?
The canonical SMILES for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate is CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](OS(=O)(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate?
The InChIKey is JJKVOGIFRGTTPC-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H36N2O7S/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(32-33(27,28)29)18-10-11-20-21(16-18)31-15-14-30-20/h10-11,16,19,23H,2-9,12-15,17H2,1H3,(H,24,26)(H,27,28,29)/t19-,23-/m1/s1.
What are the key properties of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate?
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate has a molecular weight of 484.62 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] hydrogen sulfate is sourced from PubChem (CID 153357423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).