methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate

C14H16N2O6 — CID 10518852

IUPACmethyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
SMILESCOC(=O)[C@@]12O[C@]3(C[C@H](C)CN3C1=O)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C14H16N2O6/c1-6-4-13-7-8(10(18)15(2)9(7)17)14(22-13,12(20)21-3)11(19)16(13)5-6/h6-8H,4-5H2,1-3H3/t6-,7-,8+,13+,14-/m0/s1
InChIKeyFTHOBCBMUDGQEZ-BHAIIGLKSA-N
MW308.29 g/mol
LogP-1.26
Rot. Bonds1

About methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate

methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate (PubChem CID 10518852) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
PubChem CID10518852
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Namemethyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
SMILESCOC(=O)[C@@]12O[C@]3(C[C@H](C)CN3C1=O)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C14H16N2O6/c1-6-4-13-7-8(10(18)15(2)9(7)17)14(22-13,12(20)21-3)11(19)16(13)5-6/h6-8H,4-5H2,1-3H3/t6-,7-,8+,13+,14-/m0/s1
InChIKeyFTHOBCBMUDGQEZ-BHAIIGLKSA-N
XLogP-1.26
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.26
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 methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate with MolForge

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Related Compounds

methyl (1R,1'S,5S)-1',3-dimethyl-2,4-dioxospiro[3-azabicyclo[3.1.0]hexane-6,2'-cyclopropane]-1'-carboxylate
CID 178096699
4-O-ethyl 8-O-methyl (1S,5R,8S,9S,13R)-2,3,11-trimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
CID 10719625
dimethyl (1S,8S)-2-ethyl-3,11-dimethyl-7,10,12-trioxo-5-phenyl-14-oxa-2,6,11-triazatetracyclo[6.5.1.01,6.09,13]tetradec-3-ene-4,8-dicarboxylate
CID 16758910
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 98545811
ethyl (1S,2S,6R,7R)-8-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-4,7-dimethyl-3,5,9-trioxo-10-oxa-4,8-diazatricyclo[5.2.1.02,6]decane-1-carboxylate
CID 102121838
methyl 1-(4-chlorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217337
methyl (3S,6S,7aR)-3-tert-butyl-6-methyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10967072
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400127
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911741
methyl (1S,3R,3aS,6aR)-1-(3,5-dimethyl-1,2-oxazol-4-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 50951290
methyl (1S,3S,3aS,6aS)-3-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320556
methyl 3-ethyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217343

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
The IUPAC name of methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate (CID 10518852) is methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate is COC(=O)[C@@]12O[C@]3(C[C@H](C)CN3C1=O)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
The InChIKey is FTHOBCBMUDGQEZ-BHAIIGLKSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-6-4-13-7-8(10(18)15(2)9(7)17)14(22-13,12(20)21-3)11(19)16(13)5-6/h6-8H,4-5H2,1-3H3/t6-,7-,8+,13+,14-/m0/s1.
What are the key properties of methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate?
methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate has a molecular weight of 308.29 g/mol, XLogP of -1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate is sourced from PubChem (CID 10518852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).