ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate

C13H22N4O4 — CID 59036323

IUPACethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C13H22N4O4/c1-5-20-13(19)12-11(16-9(4)18)8(3)7(2)10(21-12)6-15-17-14/h7-8,10-12H,5-6H2,1-4H3,(H,16,18)/t7-,8-,10+,11+,12+/m0/s1
InChIKeyXHDGSIUFBLSZNY-VWNXEWBOSA-N
MW298.34 g/mol
LogP1.40
Rot. Bonds5

About ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate

ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate (PubChem CID 59036323) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate
PubChem CID59036323
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nameethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C13H22N4O4/c1-5-20-13(19)12-11(16-9(4)18)8(3)7(2)10(21-12)6-15-17-14/h7-8,10-12H,5-6H2,1-4H3,(H,16,18)/t7-,8-,10+,11+,12+/m0/s1
InChIKeyXHDGSIUFBLSZNY-VWNXEWBOSA-N
XLogP1.40
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate (CID 59036323) is ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@H]1NC(C)=O.
What is the InChIKey of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate?
The InChIKey is XHDGSIUFBLSZNY-VWNXEWBOSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-5-20-13(19)12-11(16-9(4)18)8(3)7(2)10(21-12)6-15-17-14/h7-8,10-12H,5-6H2,1-4H3,(H,16,18)/t7-,8-,10+,11+,12+/m0/s1.
What are the key properties of ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate?
ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S,6S)-3-acetamido-6-(azidomethyl)-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 59036323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).