[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate

C15H17N3O4 — CID 90984151

IUPAC[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate
SMILESCOC(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C15H17N3O4/c1-21-14(19)11-7-8-12(17-18-16)13(9-11)22-15(20)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyIWNJPYXNGXPKQX-RWMBFGLXSA-N
MW303.32 g/mol
LogP2.86
Rot. Bonds4

About [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate

[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate (PubChem CID 90984151) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate
PubChem CID90984151
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate
SMILESCOC(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C1
InChIInChI=1S/C15H17N3O4/c1-21-14(19)11-7-8-12(17-18-16)13(9-11)22-15(20)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1
InChIKeyIWNJPYXNGXPKQX-RWMBFGLXSA-N
XLogP2.86
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.86
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate with MolForge

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Related Compounds

(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
methyl (2S,3S,4S,5R,6R)-6-azido-4,5-dibenzoyloxy-3-hydroxyoxane-2-carboxylate
CID 53254560
[3-(dimethylamino)-2-methoxycarbonylcyclopentyl] benzoate
CID 135291147
[(3R,4R,5R,6R)-6-azido-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 46868319
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
[(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate
CID 101465935
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
methyl 3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 22336410
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate?
The IUPAC name of [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate (CID 90984151) is [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate?
The canonical SMILES for [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate is COC(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)C1.
What is the InChIKey of [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate?
The InChIKey is IWNJPYXNGXPKQX-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-21-14(19)11-7-8-12(17-18-16)13(9-11)22-15(20)10-5-3-2-4-6-10/h2-6,11-13H,7-9H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate?
[(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate has a molecular weight of 303.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S)-2-azido-5-methoxycarbonylcyclohexyl] benzoate is sourced from PubChem (CID 90984151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).