[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate

C17H19N3O7S — CID 42599437

IUPAC[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate
SMILESCCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H19N3O7S/c1-3-25-16(21)12-9-13(19-20-18)15(27-28(2,23)24)14(10-12)26-17(22)11-7-5-4-6-8-11/h4-9,13-15H,3,10H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyJUZJGVJAXCOGJR-RRFJBIMHSA-N
MW409.42 g/mol
LogP2.13
Rot. Bonds7

About [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate

[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate (PubChem CID 42599437) has the molecular formula C17H19N3O7S and a molecular weight of 409.42 g/mol. Its IUPAC name is [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate
PubChem CID42599437
Molecular FormulaC17H19N3O7S
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Name[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate
SMILESCCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C17H19N3O7S/c1-3-25-16(21)12-9-13(19-20-18)15(27-28(2,23)24)14(10-12)26-17(22)11-7-5-4-6-8-11/h4-9,13-15H,3,10H2,1-2H3/t13-,14+,15+/m0/s1
InChIKeyJUZJGVJAXCOGJR-RRFJBIMHSA-N
XLogP2.13
TPSA144.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410
ethyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,5-bis(methylsulfonyloxy)cyclohexene-1-carboxylate
CID 72650371
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl (3S,4R,5R)-4-amino-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate;ethyl (3S,4R,5R)-4-azido-3,5-bis-(4-methylphenyl)sulfonyloxycyclohexene-1-carboxylate
CID 160550778
[(3R,5R,6S)-3,5-dibenzoyloxy-2,6-dimethyl-4-methylsulfonyloxycyclohexyl] benzoate
CID 159037997
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
ethyl (3S,4S,5S)-3-azido-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 102472694
[(1R,5S,6S,8S)-8-benzoyloxy-9-methylsulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 101172944
ethyl (3aR,7R)-2,2-dimethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 59869335
CID 158970570
CID 158970570
[(1S,5R,6S)-5,6-diacetyloxy-3-ethoxycarbonylcyclohex-3-en-1-yl] 4-nitrobenzoate
CID 44550407
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate?
The IUPAC name of [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate (CID 42599437) is [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate.
What is the SMILES notation for [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate?
The canonical SMILES for [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate is CCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](OS(C)(=O)=O)[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate?
The InChIKey is JUZJGVJAXCOGJR-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H19N3O7S/c1-3-25-16(21)12-9-13(19-20-18)15(27-28(2,23)24)14(10-12)26-17(22)11-7-5-4-6-8-11/h4-9,13-15H,3,10H2,1-2H3/t13-,14+,15+/m0/s1.
What are the key properties of [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate?
[(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate has a molecular weight of 409.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-5-azido-3-ethoxycarbonyl-6-methylsulfonyloxycyclohex-3-en-1-yl] benzoate is sourced from PubChem (CID 42599437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).