methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C12H15NO5 — CID 167227548

IUPACmethyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOCC1COc2cc(N)c(C(=O)OC)cc2O1
InChIInChI=1S/C12H15NO5/c1-15-5-7-6-17-10-4-9(13)8(12(14)16-2)3-11(10)18-7/h3-4,7H,5-6,13H2,1-2H3
InChIKeyYRMDDPRNWGPTRE-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.84
Rot. Bonds3

About methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 167227548) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID167227548
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOCC1COc2cc(N)c(C(=O)OC)cc2O1
InChIInChI=1S/C12H15NO5/c1-15-5-7-6-17-10-4-9(13)8(12(14)16-2)3-11(10)18-7/h3-4,7H,5-6,13H2,1-2H3
InChIKeyYRMDDPRNWGPTRE-UHFFFAOYSA-N
XLogP0.84
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644165
dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate
CID 168568423
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
1,3-benzodioxole;(3S)-3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine
CID 91314133
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
[(2S)-7-amino-6-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]methyl 4-methylbenzenesulfonate
CID 86586357
methyl 2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)acetate
CID 175222678
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543579
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 167227548) is methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COCC1COc2cc(N)c(C(=O)OC)cc2O1.
What is the InChIKey of methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is YRMDDPRNWGPTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-15-5-7-6-17-10-4-9(13)8(12(14)16-2)3-11(10)18-7/h3-4,7H,5-6,13H2,1-2H3.
What are the key properties of methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 167227548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).