ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate

C22H29NO5Si — CID 10093310

IUPACethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)[C@@](O)(N=C1c1ccccc1)[C@]1(O[Si](C)(C)C)CCCC[C@H]21
InChIInChI=1S/C22H29NO5Si/c1-5-27-19(25)21-16-13-9-10-14-20(16,28-29(2,3)4)22(26,18(21)24)23-17(21)15-11-7-6-8-12-15/h6-8,11-12,16,26H,5,9-10,13-14H2,1-4H3/t16-,20-,21+,22-/m0/s1
InChIKeyLPGFKUVWJNMVCD-ZIPUMODLSA-N
MW415.56 g/mol
LogP3.09
Rot. Bonds5

About ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate

ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate (PubChem CID 10093310) has the molecular formula C22H29NO5Si and a molecular weight of 415.56 g/mol. Its IUPAC name is ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate
PubChem CID10093310
Molecular FormulaC22H29NO5Si
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Nameethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate
SMILESCCOC(=O)[C@@]12C(=O)[C@@](O)(N=C1c1ccccc1)[C@]1(O[Si](C)(C)C)CCCC[C@H]21
InChIInChI=1S/C22H29NO5Si/c1-5-27-19(25)21-16-13-9-10-14-20(16,28-29(2,3)4)22(26,18(21)24)23-17(21)15-11-7-6-8-12-15/h6-8,11-12,16,26H,5,9-10,13-14H2,1-4H3/t16-,20-,21+,22-/m0/s1
InChIKeyLPGFKUVWJNMVCD-ZIPUMODLSA-N
XLogP3.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate with MolForge

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Related Compounds

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ethyl 1-(cyclopropylamino)-2-phenylcyclohexane-1-carboxylate
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ethyl 1-fluoro-2-hydroxycyclohexane-1-carboxylate
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ethyl 1-trimethylsilyloxycyclohexane-1-carboxylate
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ethyl 2-(methylamino)-1-phenylcyclohexane-1-carboxylate
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ethyl 3-methyl-2-phenylindole-3-carboxylate
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ethyl 2-phenyl-1-(propylamino)cyclohexane-1-carboxylate
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ethyl 1-amino-2-phenylcyclobutane-1-carboxylate
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ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
ethyl 1,3-dibenzoyl-2-oxocyclopentane-1-carboxylate
CID 22897627

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate?
The IUPAC name of ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate (CID 10093310) is ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate is CCOC(=O)[C@@]12C(=O)[C@@](O)(N=C1c1ccccc1)[C@]1(O[Si](C)(C)C)CCCC[C@H]21.
What is the InChIKey of ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate?
The InChIKey is LPGFKUVWJNMVCD-ZIPUMODLSA-N. The full InChI is InChI=1S/C22H29NO5Si/c1-5-27-19(25)21-16-13-9-10-14-20(16,28-29(2,3)4)22(26,18(21)24)23-17(21)15-11-7-6-8-12-15/h6-8,11-12,16,26H,5,9-10,13-14H2,1-4H3/t16-,20-,21+,22-/m0/s1.
What are the key properties of ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate?
ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,7S,8R)-8-hydroxy-11-oxo-10-phenyl-7-trimethylsilyloxy-9-azatricyclo[6.2.1.02,7]undec-9-ene-1-carboxylate is sourced from PubChem (CID 10093310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).