ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate

C13H20N3O6P — CID 133064567

IUPACethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1oc(CP(=O)(OCC)OCC)cc1CN=[N+]=[N-]
InChIInChI=1S/C13H20N3O6P/c1-4-19-13(17)12-10(8-15-16-14)7-11(22-12)9-23(18,20-5-2)21-6-3/h7H,4-6,8-9H2,1-3H3
InChIKeyYVMHTBQPAZONPT-UHFFFAOYSA-N
MW345.29 g/mol
LogP4.03
Rot. Bonds10

About ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate

ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate (PubChem CID 133064567) has the molecular formula C13H20N3O6P and a molecular weight of 345.29 g/mol. Its IUPAC name is ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
PubChem CID133064567
Molecular FormulaC13H20N3O6P
Molecular Weight345.29 g/mol
Exact Mass345.11
IUPAC Nameethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
SMILESCCOC(=O)c1oc(CP(=O)(OCC)OCC)cc1CN=[N+]=[N-]
InChIInChI=1S/C13H20N3O6P/c1-4-19-13(17)12-10(8-15-16-14)7-11(22-12)9-23(18,20-5-2)21-6-3/h7H,4-6,8-9H2,1-3H3
InChIKeyYVMHTBQPAZONPT-UHFFFAOYSA-N
XLogP4.03
TPSA123.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(azidomethyl)-4-(diethoxyphosphorylmethyl)furan-3-carboxylate
CID 133065020
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
ethyl 4-(chloromethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate
CID 133064995
ethyl 6-(azidomethyl)pyridine-3-carboxylate
CID 118667100
ethyl 2-(diethoxyphosphorylmethyl)-4-methoxy-7H-thiopyrano[3,4-b]furan-5-carboxylate
CID 146015122
ethyl 3-(diethoxyphosphorylmethyl)-1,2-oxazole-5-carboxylate
CID 71415665
ethyl 2-(diethoxyphosphorylmethyl)-4-sulfanylbenzoate
CID 54172834
ethyl 4-(diethoxyphosphorylmethyl)-5-methylfuran-3-carboxylate
CID 132993069
4-(diethoxyphosphorylmethyl)-5-methylfuran-2-carboxylic acid
CID 125492347
diethyl 5-azidobenzene-1,3-dicarboxylate
CID 21327938
2-diethoxyphosphorylacetyl azide
CID 59835448
methyl 5-(diethoxyphosphorylmethyl)-1,3-oxazole-2-carboxylate
CID 164602395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The IUPAC name of ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate (CID 133064567) is ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The canonical SMILES for ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate is CCOC(=O)c1oc(CP(=O)(OCC)OCC)cc1CN=[N+]=[N-].
What is the InChIKey of ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
The InChIKey is YVMHTBQPAZONPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N3O6P/c1-4-19-13(17)12-10(8-15-16-14)7-11(22-12)9-23(18,20-5-2)21-6-3/h7H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate?
ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate has a molecular weight of 345.29 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azidomethyl)-5-(diethoxyphosphorylmethyl)furan-2-carboxylate is sourced from PubChem (CID 133064567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).