[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate

C24H37NO5 — CID 170203904

IUPAC[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate
SMILESCCCCCCCC(=O)N[C@H](C)[C@H](OC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H37NO5/c1-6-7-8-9-10-11-21(26)25-17(2)22(30-23(27)24(3,4)5)18-12-13-19-20(16-18)29-15-14-28-19/h12-13,16-17,22H,6-11,14-15H2,1-5H3,(H,25,26)/t17-,22+/m1/s1
InChIKeyGICWIEBOAQCQCF-VGSWGCGISA-N
MW419.56 g/mol
LogP4.95
Rot. Bonds10

About [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate

[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate (PubChem CID 170203904) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate
PubChem CID170203904
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Name[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate
SMILESCCCCCCCC(=O)N[C@H](C)[C@H](OC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H37NO5/c1-6-7-8-9-10-11-21(26)25-17(2)22(30-23(27)24(3,4)5)18-12-13-19-20(16-18)29-15-14-28-19/h12-13,16-17,22H,6-11,14-15H2,1-5H3,(H,25,26)/t17-,22+/m1/s1
InChIKeyGICWIEBOAQCQCF-VGSWGCGISA-N
XLogP4.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-1-(cyclopentylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethyl]octanamide
CID 89296331
N-[(1R,2R)-3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]octanamide
CID 70280539
[(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] hydrogen sulfate
CID 153357423
N-[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-(pentylamino)propan-2-yl]octanamide
CID 134398314
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 2-aminobenzoate
CID 153357467
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-(octanoylamino)-3-pyrrolidin-1-ylpropyl] 4-piperidin-1-ylpiperidine-1-carboxylate
CID 158335696
N-[(1R,2R)-3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxypropan-2-yl]hexadecanamide;methane
CID 159673739
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-octan-2-ylpropanamide
CID 86885856
[(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(pyrrolidin-1-ylmethyl)undecoxy]methyl 2,2-dimethylpropanoate
CID 158677812

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate (CID 170203904) is [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate is CCCCCCCC(=O)N[C@H](C)[C@H](OC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate?
The InChIKey is GICWIEBOAQCQCF-VGSWGCGISA-N. The full InChI is InChI=1S/C24H37NO5/c1-6-7-8-9-10-11-21(26)25-17(2)22(30-23(27)24(3,4)5)18-12-13-19-20(16-18)29-15-14-28-19/h12-13,16-17,22H,6-11,14-15H2,1-5H3,(H,25,26)/t17-,22+/m1/s1.
What are the key properties of [(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate?
[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(octanoylamino)propyl] 2,2-dimethylpropanoate has a molecular weight of 419.56 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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)propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 170203904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).