ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate

C22H23N3O3 — CID 93286389

IUPACethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(cc2)CCc2ccc(cc2)C[C@H]1C(=O)N=[N+]=[N-]
InChIInChI=1S/C22H23N3O3/c1-2-28-22(27)20-14-18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)13-19(20)21(26)24-25-23/h5-12,19-20H,2-4,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyNJHRYDHBPWRFMK-WOJBJXKFSA-N
MW377.44 g/mol
LogP4.20
Rot. Bonds3

About ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate

ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate (PubChem CID 93286389) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate.

Molecular Properties

Compound Nameethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate
PubChem CID93286389
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Nameethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(cc2)CCc2ccc(cc2)C[C@H]1C(=O)N=[N+]=[N-]
InChIInChI=1S/C22H23N3O3/c1-2-28-22(27)20-14-18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)13-19(20)21(26)24-25-23/h5-12,19-20H,2-4,13-14H2,1H3/t19-,20-/m1/s1
InChIKeyNJHRYDHBPWRFMK-WOJBJXKFSA-N
XLogP4.20
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
(1R,6R)-6-ethoxycarbonyl-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 36691021
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
cis-(1S,2R)-cyclopropane-1,2-dicarbonyl azide
CID 13108219
trans-2-O-ethyl 1-O-phenyl (1R,2R)-cyclopropane-1,2-dicarboxylate
CID 101070997
ethyl (2R,3S)-5-oxo-2-phenyloxolane-3-carboxylate
CID 14399422
ethyl (1S,6S)-6-(3,5-dimethylpyrazole-1-carbonyl)-3-methylcyclohex-3-ene-1-carboxylate
CID 164669727
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622

Frequently Asked Questions

What is the IUPAC name of ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate?
The IUPAC name of ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate (CID 93286389) is ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate.
What is the SMILES notation for ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate?
The canonical SMILES for ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate is CCOC(=O)[C@@H]1Cc2ccc(cc2)CCc2ccc(cc2)C[C@H]1C(=O)N=[N+]=[N-].
What is the InChIKey of ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate?
The InChIKey is NJHRYDHBPWRFMK-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-28-22(27)20-14-18-11-7-16(8-12-18)4-3-15-5-9-17(10-6-15)13-19(20)21(26)24-25-23/h5-12,19-20H,2-4,13-14H2,1H3/t19-,20-/m1/s1.
What are the key properties of ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate?
ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9R,10R)-10-carbonazidoyltricyclo[10.2.2.24,7]octadeca-1(15),4,6,12(16),13,17-hexaene-9-carboxylate is sourced from PubChem (CID 93286389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).