trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate

C19H23NO7 — CID 100934636

IUPACtrimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate
SMILESCOC(=O)C1CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(n2)C1
InChIInChI=1S/C19H23NO7/c1-25-16(22)12-9-13-5-4-6-14(20-13)11-19(17(23)26-2,18(24)27-3)8-7-15(21)10-12/h4-6,12H,7-11H2,1-3H3
InChIKeyULFIAVOBQDMCCI-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.04
Rot. Bonds3

About trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate

trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate (PubChem CID 100934636) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate
PubChem CID100934636
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Nametrimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate
SMILESCOC(=O)C1CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(n2)C1
InChIInChI=1S/C19H23NO7/c1-25-16(22)12-9-13-5-4-6-14(20-13)11-19(17(23)26-2,18(24)27-3)8-7-15(21)10-12/h4-6,12H,7-11H2,1-3H3
InChIKeyULFIAVOBQDMCCI-UHFFFAOYSA-N
XLogP1.04
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate?
The IUPAC name of trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate (CID 100934636) is trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate.
What is the SMILES notation for trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate?
The canonical SMILES for trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate is COC(=O)C1CC(=O)CCC(C(=O)OC)(C(=O)OC)Cc2cccc(n2)C1.
What is the InChIKey of trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate?
The InChIKey is ULFIAVOBQDMCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7/c1-25-16(22)12-9-13-5-4-6-14(20-13)11-19(17(23)26-2,18(24)27-3)8-7-15(21)10-12/h4-6,12H,7-11H2,1-3H3.
What are the key properties of trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate?
trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate has a molecular weight of 377.39 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 6-oxo-14-azabicyclo[8.3.1]tetradeca-1(13),10(14),11-triene-3,3,8-tricarboxylate is sourced from PubChem (CID 100934636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).