methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate

C16H16N2O5 — CID 70862431

IUPACmethyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(NC(C)=O)c3c2n1C(=O)OC3(C)C
InChIInChI=1S/C16H16N2O5/c1-8(19)17-10-6-5-9-7-11(14(20)22-4)18-13(9)12(10)16(2,3)23-15(18)21/h5-7H,1-4H3,(H,17,19)
InChIKeyXMENCFQKGSESJK-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.62
Rot. Bonds2

About methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate

methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate (PubChem CID 70862431) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
PubChem CID70862431
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namemethyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate
SMILESCOC(=O)c1cc2ccc(NC(C)=O)c3c2n1C(=O)OC3(C)C
InChIInChI=1S/C16H16N2O5/c1-8(19)17-10-6-5-9-7-11(14(20)22-4)18-13(9)12(10)16(2,3)23-15(18)21/h5-7H,1-4H3,(H,17,19)
InChIKeyXMENCFQKGSESJK-UHFFFAOYSA-N
XLogP2.62
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
The IUPAC name of methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate (CID 70862431) is methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate.
What is the SMILES notation for methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
The canonical SMILES for methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate is COC(=O)c1cc2ccc(NC(C)=O)c3c2n1C(=O)OC3(C)C.
What is the InChIKey of methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
The InChIKey is XMENCFQKGSESJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-8(19)17-10-6-5-9-7-11(14(20)22-4)18-13(9)12(10)16(2,3)23-15(18)21/h5-7H,1-4H3,(H,17,19).
What are the key properties of methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate?
methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-acetamido-9,9-dimethyl-11-oxo-10-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxylate is sourced from PubChem (CID 70862431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).