benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium

C20H24NO4+ — CID 6965300

IUPACbenzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium
SMILESC[C@H](C[NH+](C)Cc1ccccc1)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23NO4/c1-15(13-21(2)14-16-6-4-3-5-7-16)25-20(22)17-8-9-18-19(12-17)24-11-10-23-18/h3-9,12,15H,10-11,13-14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyBNTKRJCIBNPWLH-OAHLLOKOSA-O
MW342.42 g/mol
LogP1.72
Rot. Bonds6

About benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium

benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium (PubChem CID 6965300) has the molecular formula C20H24NO4+ and a molecular weight of 342.42 g/mol. Its IUPAC name is benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium
PubChem CID6965300
Molecular FormulaC20H24NO4+
Molecular Weight342.42 g/mol
Exact Mass342.17
IUPAC Namebenzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium
SMILESC[C@H](C[NH+](C)Cc1ccccc1)OC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23NO4/c1-15(13-21(2)14-16-6-4-3-5-7-16)25-20(22)17-8-9-18-19(12-17)24-11-10-23-18/h3-9,12,15H,10-11,13-14H2,1-2H3/p+1/t15-/m1/s1
InChIKeyBNTKRJCIBNPWLH-OAHLLOKOSA-O
XLogP1.72
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(1,3-benzodioxole-5-carbonyloxy)propyl]-dimethylazanium
CID 6937251
1-morpholin-4-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 654982
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
1-piperidin-1-ylpropan-2-yl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2911466
[(1S)-1-(2-chlorophenyl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841856
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7416990
2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 661562
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
2-(1,3-benzodioxole-5-carbonyloxy)propyl-trimethylazanium iodide
CID 44656442
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium?
The IUPAC name of benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium (CID 6965300) is benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium.
What is the SMILES notation for benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium?
The canonical SMILES for benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium is C[C@H](C[NH+](C)Cc1ccccc1)OC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium?
The InChIKey is BNTKRJCIBNPWLH-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H23NO4/c1-15(13-21(2)14-16-6-4-3-5-7-16)25-20(22)17-8-9-18-19(12-17)24-11-10-23-18/h3-9,12,15H,10-11,13-14H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium?
benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium has a molecular weight of 342.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyloxy)propyl]-methylazanium is sourced from PubChem (CID 6965300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).