ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate

C20H20N2O6 — CID 10500219

IUPACethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
SMILESCCOC(=O)[C@]12O[C@@]3([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]41)[C@@H](C)CCN3C2=O
InChIInChI=1S/C20H20N2O6/c1-3-27-18(26)19-13-14(20(28-19)11(2)9-10-21(20)17(19)25)16(24)22(15(13)23)12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11-,13+,14-,19-,20+/m0/s1
InChIKeyDACFQSUDXSNZAD-LNUJHOGGSA-N
MW384.39 g/mol
LogP0.70
Rot. Bonds3

About ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate

ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate (PubChem CID 10500219) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
PubChem CID10500219
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Nameethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
SMILESCCOC(=O)[C@]12O[C@@]3([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]41)[C@@H](C)CCN3C2=O
InChIInChI=1S/C20H20N2O6/c1-3-27-18(26)19-13-14(20(28-19)11(2)9-10-21(20)17(19)25)16(24)22(15(13)23)12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11-,13+,14-,19-,20+/m0/s1
InChIKeyDACFQSUDXSNZAD-LNUJHOGGSA-N
XLogP0.70
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
The IUPAC name of ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate (CID 10500219) is ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate.
What is the SMILES notation for ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
The canonical SMILES for ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate is CCOC(=O)[C@]12O[C@@]3([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]41)[C@@H](C)CCN3C2=O.
What is the InChIKey of ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
The InChIKey is DACFQSUDXSNZAD-LNUJHOGGSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-3-27-18(26)19-13-14(20(28-19)11(2)9-10-21(20)17(19)25)16(24)22(15(13)23)12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3/t11-,13+,14-,19-,20+/m0/s1.
What are the key properties of ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,6S,7S,12S)-12-methyl-3,5,8-trioxo-4-phenyl-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate is sourced from PubChem (CID 10500219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).