[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium

C13H18NO4+ — CID 6937251

IUPAC[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
SMILESC[C@H](C[NH+](C)C)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-9(7-14(2)3)18-13(15)10-4-5-11-12(6-10)17-8-16-11/h4-6,9H,7-8H2,1-3H3/p+1/t9-/m1/s1
InChIKeyNPAGVLZASGSDFL-SECBINFHSA-O
MW252.29 g/mol
LogP0.11
Rot. Bonds4

About [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium

[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium (PubChem CID 6937251) has the molecular formula C13H18NO4+ and a molecular weight of 252.29 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
PubChem CID6937251
Molecular FormulaC13H18NO4+
Molecular Weight252.29 g/mol
Exact Mass252.12
IUPAC Name[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
SMILESC[C@H](C[NH+](C)C)OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO4/c1-9(7-14(2)3)18-13(15)10-4-5-11-12(6-10)17-8-16-11/h4-6,9H,7-8H2,1-3H3/p+1/t9-/m1/s1
InChIKeyNPAGVLZASGSDFL-SECBINFHSA-O
XLogP0.11
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
CID 44656442
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012443
benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium
CID 6965300
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
1-(2-chlorophenyl)ethyl 1,3-benzodioxole-5-carboxylate
CID 18081790
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
1-morpholin-4-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 654982
[2-(methylamino)-1-phenylpropyl] 1,3-benzodioxole-5-carboxylate
CID 123432710
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2628710
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium?
The IUPAC name of [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium (CID 6937251) is [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium.
What is the SMILES notation for [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium?
The canonical SMILES for [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium is C[C@H](C[NH+](C)C)OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium?
The InChIKey is NPAGVLZASGSDFL-SECBINFHSA-O. The full InChI is InChI=1S/C13H17NO4/c1-9(7-14(2)3)18-13(15)10-4-5-11-12(6-10)17-8-16-11/h4-6,9H,7-8H2,1-3H3/p+1/t9-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium?
[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium has a molecular weight of 252.29 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium is sourced from PubChem (CID 6937251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).