[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate

C10H15N3O4 — CID 134964212

IUPAC[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate
SMILESCOCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C10H15N3O4/c1-7(14)17-10-8(12-13-11)4-3-5-9(10)16-6-15-2/h3,5,8-10H,4,6H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyVNPHYGZONSJKLO-UTLUCORTSA-N
MW241.25 g/mol
LogP1.55
Rot. Bonds5

About [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate

[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate (PubChem CID 134964212) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate
PubChem CID134964212
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate
SMILESCOCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O
InChIInChI=1S/C10H15N3O4/c1-7(14)17-10-8(12-13-11)4-3-5-9(10)16-6-15-2/h3,5,8-10H,4,6H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyVNPHYGZONSJKLO-UTLUCORTSA-N
XLogP1.55
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 164609116
[(2S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134970478
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 139263513
((2S,3S,6S)-3-azido-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 86709011
((2S,3S)-3-azido-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 86709012
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461
[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 10934494
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 11021920
[(1S,4S,5R,6R)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 11472013
[(2S,3S,6S)-3-azido-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11593917
[(2S,3S,6S)-3-azido-6-propoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12193237
[(2S,3S,6S)-3-azido-2-ethoxy-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 12193242

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate (CID 134964212) is [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate is COCO[C@H]1C=CC[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate?
The InChIKey is VNPHYGZONSJKLO-UTLUCORTSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-7(14)17-10-8(12-13-11)4-3-5-9(10)16-6-15-2/h3,5,8-10H,4,6H2,1-2H3/t8-,9+,10+/m1/s1.
What are the key properties of [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate?
[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate has a molecular weight of 241.25 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 134964212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).