methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C13H16N4O4 — CID 66190809

IUPACmethyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N4O4/c1-19-13(18)12(15-4-5-16-17-14)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8,12,15H,4-7H2,1H3
InChIKeyRMESBIJLRPPAID-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.57
Rot. Bonds6

About methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 66190809) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID66190809
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Namemethyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N4O4/c1-19-13(18)12(15-4-5-16-17-14)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8,12,15H,4-7H2,1H3
InChIKeyRMESBIJLRPPAID-UHFFFAOYSA-N
XLogP1.57
TPSA105.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 66190506
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 66188903
methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
CID 106528993
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)acetamide
CID 62540820
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 66188672
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
methyl 2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetate
CID 61025034
methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 66189224
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66288795

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 66190809) is methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is COC(=O)C(NCCN=[N+]=[N-])c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is RMESBIJLRPPAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-19-13(18)12(15-4-5-16-17-14)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8,12,15H,4-7H2,1H3.
What are the key properties of methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 292.30 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 66190809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).