methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate

C15H17NO3 — CID 98217711

IUPACmethyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
SMILESCOC(=O)C1=C(C)N[C@@]2(C)C[C@H]1c1ccccc1O2
InChIInChI=1S/C15H17NO3/c1-9-13(14(17)18-3)11-8-15(2,16-9)19-12-7-5-4-6-10(11)12/h4-7,11,16H,8H2,1-3H3/t11-,15+/m0/s1
InChIKeyOAGWDCDAJWPANW-XHDPSFHLSA-N
MW259.31 g/mol
LogP2.32
Rot. Bonds1

About methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate

methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate (PubChem CID 98217711) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
PubChem CID98217711
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
SMILESCOC(=O)C1=C(C)N[C@@]2(C)C[C@H]1c1ccccc1O2
InChIInChI=1S/C15H17NO3/c1-9-13(14(17)18-3)11-8-15(2,16-9)19-12-7-5-4-6-10(11)12/h4-7,11,16H,8H2,1-3H3/t11-,15+/m0/s1
InChIKeyOAGWDCDAJWPANW-XHDPSFHLSA-N
XLogP2.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclooctyl (1S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 25252444
(4-methylphenyl)methyl (1R,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 98313993
cyclohexylmethyl (1R,9S)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate
CID 75539296
(1S,9S)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 1285475
(1S,9R,12S)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 129370367
(1R,9S)-11-amino-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carbonitrile
CID 767325
methyl (1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386353
9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 75481143
methyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6923383
methyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 132504832
(1S,9R,12R)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 905070
(1R,9S,12S)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 800525

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The IUPAC name of methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate (CID 98217711) is methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate.
What is the SMILES notation for methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The canonical SMILES for methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate is COC(=O)C1=C(C)N[C@@]2(C)C[C@H]1c1ccccc1O2.
What is the InChIKey of methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
The InChIKey is OAGWDCDAJWPANW-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H17NO3/c1-9-13(14(17)18-3)11-8-15(2,16-9)19-12-7-5-4-6-10(11)12/h4-7,11,16H,8H2,1-3H3/t11-,15+/m0/s1.
What are the key properties of methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate?
methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,9R)-9,11-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate is sourced from PubChem (CID 98217711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).