methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C11H17N3O6 — CID 159911584

IUPACmethyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C11H17N3O6/c1-5-6(13-14-12)3-8(11(18)19-2)20-10(5)9(17)7(16)4-15/h3,5-7,9-10,15-17H,4H2,1-2H3/t5-,6+,7-,9-,10-/m1/s1
InChIKeyOKLQYTNKIIPUSB-KWZOGVTMSA-N
MW287.27 g/mol
LogP-0.53
Rot. Bonds5

About methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 159911584) has the molecular formula C11H17N3O6 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID159911584
Molecular FormulaC11H17N3O6
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Namemethyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C11H17N3O6/c1-5-6(13-14-12)3-8(11(18)19-2)20-10(5)9(17)7(16)4-15/h3,5-7,9-10,15-17H,4H2,1-2H3/t5-,6+,7-,9-,10-/m1/s1
InChIKeyOKLQYTNKIIPUSB-KWZOGVTMSA-N
XLogP-0.53
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 159911584) is methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](C)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is OKLQYTNKIIPUSB-KWZOGVTMSA-N. The full InChI is InChI=1S/C11H17N3O6/c1-5-6(13-14-12)3-8(11(18)19-2)20-10(5)9(17)7(16)4-15/h3,5-7,9-10,15-17H,4H2,1-2H3/t5-,6+,7-,9-,10-/m1/s1.
What are the key properties of methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 287.27 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R)-4-azido-3-methyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 159911584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).