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

C20H19NO4 — CID 25303950

IUPACbenzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(=O)OCc1ccccc1)C(=O)N2
InChIInChI=1S/C20H19NO4/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(18(22)21-20)19(23)24-12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,21,22)/t15-,17+,20-/m0/s1
InChIKeyYHYHVZQHVCYBSF-VPWXQRGCSA-N
MW337.38 g/mol
LogP2.76
Rot. Bonds3

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

benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate (PubChem CID 25303950) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
PubChem CID25303950
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(=O)OCc1ccccc1)C(=O)N2
InChIInChI=1S/C20H19NO4/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(18(22)21-20)19(23)24-12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,21,22)/t15-,17+,20-/m0/s1
InChIKeyYHYHVZQHVCYBSF-VPWXQRGCSA-N
XLogP2.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate with MolForge

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Related Compounds

(1S,9S,12S)-9-methyl-11-oxo-N-[(1S)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98124009
(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
(1S,9S,12R)-9-methyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123268
methyl (1S,9S,12S)-6-methoxy-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-12-carboxylate
CID 98044866
(1S,9S,12S)-N-(2,5-dimethylphenyl)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98123269
(1S,9S,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98140225
(1R,9R,12S)-9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 98140224
(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
(1R,9S)-12-acetyl-4-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 6989626
9-methyl-12-(4-methylphenyl)sulfonyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 12006018
(1S,9S,12S)-12-(4-bromophenyl)sulfonyl-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 51460619
(1S,9S)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 1285475

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The IUPAC name of benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate (CID 25303950) is benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The canonical SMILES for benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate is C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(=O)OCc1ccccc1)C(=O)N2.
What is the InChIKey of benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The InChIKey is YHYHVZQHVCYBSF-VPWXQRGCSA-N. The full InChI is InChI=1S/C20H19NO4/c1-20-11-15(14-9-5-6-10-16(14)25-20)17(18(22)21-20)19(23)24-12-13-7-3-2-4-8-13/h2-10,15,17H,11-12H2,1H3,(H,21,22)/t15-,17+,20-/m0/s1.
What are the key properties of benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9S,12R)-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 25303950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).