ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate

C22H27NO6 — CID 71540032

IUPACethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)Oc1ccc2c(c1)[C@@]13CCC[C@@H]([C@H]1CC2=O)N(C(=O)OCC)CC3
InChIInChI=1S/C22H27NO6/c1-3-27-20(25)23-11-10-22-9-5-6-18(23)17(22)13-19(24)15-8-7-14(12-16(15)22)29-21(26)28-4-2/h7-8,12,17-18H,3-6,9-11,13H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeySFWZNCNGRLCKCF-FGSXEWAUSA-N
MW401.46 g/mol
LogP4.08
Rot. Bonds3

About ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate

ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate (PubChem CID 71540032) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Nameethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
PubChem CID71540032
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Nameethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate
SMILESCCOC(=O)Oc1ccc2c(c1)[C@@]13CCC[C@@H]([C@H]1CC2=O)N(C(=O)OCC)CC3
InChIInChI=1S/C22H27NO6/c1-3-27-20(25)23-11-10-22-9-5-6-18(23)17(22)13-19(24)15-8-7-14(12-16(15)22)29-21(26)28-4-2/h7-8,12,17-18H,3-6,9-11,13H2,1-2H3/t17-,18+,22+/m1/s1
InChIKeySFWZNCNGRLCKCF-FGSXEWAUSA-N
XLogP4.08
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate with MolForge

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Related Compounds

ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
ethyl (1-oxo-2,3-dihydroinden-5-yl) carbonate
CID 90023726
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 159219100
benzyl (1R,9S,10S)-4-(2-ethylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608634
[(1S,9S,10S)-17-(1-ethoxycarbonyloxyethyl)-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] ethyl carbonate
CID 155649486
benzyl (1R,9R,10R)-4-(propan-2-yloxycarbonyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519177
benzyl (1R,9S,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 42608652
benzyl (1S,9R,10S)-4-(2-methylbutanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 25072296
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
ethyl 7-methoxy-4,8b-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
CID 612748
benzyl (1R,9R,10R)-4-(2-methylpropanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519206

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate (CID 71540032) is ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate is CCOC(=O)Oc1ccc2c(c1)[C@@]13CCC[C@@H]([C@H]1CC2=O)N(C(=O)OCC)CC3.
What is the InChIKey of ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is SFWZNCNGRLCKCF-FGSXEWAUSA-N. The full InChI is InChI=1S/C22H27NO6/c1-3-27-20(25)23-11-10-22-9-5-6-18(23)17(22)13-19(24)15-8-7-14(12-16(15)22)29-21(26)28-4-2/h7-8,12,17-18H,3-6,9-11,13H2,1-2H3/t17-,18+,22+/m1/s1.
What are the key properties of ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate?
ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,10S,11S)-4-ethoxycarbonyloxy-8-oxo-12-azatetracyclo[9.3.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 71540032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).