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

C12H21N3O3 — CID 59036533

IUPACethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C12H21N3O3/c1-5-17-12(16)11-9(4)7(2)8(3)10(18-11)6-14-15-13/h7-11H,5-6H2,1-4H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyNFUMWGUGMKRKMZ-FBDQPXRJSA-N
MW255.32 g/mol
LogP2.54
Rot. Bonds4

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

ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate (PubChem CID 59036533) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate
PubChem CID59036533
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C12H21N3O3/c1-5-17-12(16)11-9(4)7(2)8(3)10(18-11)6-14-15-13/h7-11H,5-6H2,1-4H3/t7-,8-,9+,10+,11+/m0/s1
InChIKeyNFUMWGUGMKRKMZ-FBDQPXRJSA-N
XLogP2.54
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate?
The IUPAC name of ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate (CID 59036533) is ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](C)[C@H]1C.
What is the InChIKey of ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate?
The InChIKey is NFUMWGUGMKRKMZ-FBDQPXRJSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-17-12(16)11-9(4)7(2)8(3)10(18-11)6-14-15-13/h7-11H,5-6H2,1-4H3/t7-,8-,9+,10+,11+/m0/s1.
What are the key properties of ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate?
ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,4S,5S,6S)-6-(azidomethyl)-3,4,5-trimethyloxane-2-carboxylate is sourced from PubChem (CID 59036533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).