ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate

C18H18N6O5 — CID 100909437

IUPACethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
SMILESCCOC(=O)N1[C@H]2C=C(C)[C@@H](ON2C(=O)c2ccccc2)[C@@H]2[C@@H](N=[N+]=[N-])C(=O)N21
InChIInChI=1S/C18H18N6O5/c1-3-28-18(27)22-12-9-10(2)15(14-13(20-21-19)17(26)23(14)22)29-24(12)16(25)11-7-5-4-6-8-11/h4-9,12-15H,3H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyCNTZDOGWMXCJLB-APIJFGDWSA-N
MW398.38 g/mol
LogP1.99
Rot. Bonds3

About ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate

ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate (PubChem CID 100909437) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
PubChem CID100909437
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Nameethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
SMILESCCOC(=O)N1[C@H]2C=C(C)[C@@H](ON2C(=O)c2ccccc2)[C@@H]2[C@@H](N=[N+]=[N-])C(=O)N21
InChIInChI=1S/C18H18N6O5/c1-3-28-18(27)22-12-9-10(2)15(14-13(20-21-19)17(26)23(14)22)29-24(12)16(25)11-7-5-4-6-8-11/h4-9,12-15H,3H2,1-2H3/t12-,13-,14+,15-/m1/s1
InChIKeyCNTZDOGWMXCJLB-APIJFGDWSA-N
XLogP1.99
TPSA128.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate with MolForge

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Related Compounds

ethyl (1R,2R,3R,7S)-9-benzoyl-3,10-dimethyl-4-oxo-8-oxa-5,6,9-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 11895679
2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 129431400
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
ethyl 3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
CID 5101595
ethyl (1R,2R,3S,7R)-3,9-dimethyl-4-oxo-5,6-diazatricyclo[5.2.0.02,5]non-8-ene-6-carboxylate
CID 13380026
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl (3R,4R)-8-benzoyl-3-hydroxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 118738486
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
ethyl (2R,3R)-1-benzoyl-4-oxo-3-phenoxyazetidine-2-carboxylate
CID 101178655
methyl 2-[(3S,4R)-3-azido-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
CID 11000635
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The IUPAC name of ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate (CID 100909437) is ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate is CCOC(=O)N1[C@H]2C=C(C)[C@@H](ON2C(=O)c2ccccc2)[C@@H]2[C@@H](N=[N+]=[N-])C(=O)N21.
What is the InChIKey of ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
The InChIKey is CNTZDOGWMXCJLB-APIJFGDWSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-3-28-18(27)22-12-9-10(2)15(14-13(20-21-19)17(26)23(14)22)29-24(12)16(25)11-7-5-4-6-8-11/h4-9,12-15H,3H2,1-2H3/t12-,13-,14+,15-/m1/s1.
What are the key properties of ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate?
ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate has a molecular weight of 398.38 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R,7R)-3-azido-8-benzoyl-10-methyl-4-oxo-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate is sourced from PubChem (CID 100909437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).