dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

C21H21NO5 — CID 135066981

IUPACdimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2ON(Cc3ccccc3)C1c1ccccc12
InChIInChI=1S/C21H21NO5/c1-25-19(23)21(20(24)26-2)12-17-15-10-6-7-11-16(15)18(21)22(27-17)13-14-8-4-3-5-9-14/h3-11,17-18H,12-13H2,1-2H3
InChIKeyQVCSXTBJSQQHFV-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.95
Rot. Bonds4

About dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (PubChem CID 135066981) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
PubChem CID135066981
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namedimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2ON(Cc3ccccc3)C1c1ccccc12
InChIInChI=1S/C21H21NO5/c1-25-19(23)21(20(24)26-2)12-17-15-10-6-7-11-16(15)18(21)22(27-17)13-14-8-4-3-5-9-14/h3-11,17-18H,12-13H2,1-2H3
InChIKeyQVCSXTBJSQQHFV-UHFFFAOYSA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,11R)-13-[(4-methoxyphenyl)methyl]-5,7,12-trioxa-13-azatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),9-triene-14,14-dicarboxylate
CID 101489912
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
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dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
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CID 135028383
dimethyl 11-benzyl-14-oxa-11-azapentacyclo[6.5.1.02,7.09,13.010,12]tetradeca-2,4,6-triene-10,12-dicarboxylate
CID 101125503
dimethyl (2R,5R)-1-benzyl-2-phenyl-5-thiophen-2-ylpyrrolidine-3,3-dicarboxylate
CID 11553860
dimethyl 6-(1,3-benzodioxol-5-yl)-2-methyl-3-phenyloxazinane-4,4-dicarboxylate
CID 122221499
dimethyl (1R,11S)-12-[(4-methoxyphenyl)methyl]-9-(2-nitrophenyl)sulfonyl-13-oxa-9,12-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3,5,7-tetraene-15,15-dicarboxylate
CID 101489913
cis-(1S,2S)-2-(2-ethynylphenyl)-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 102368841
tetramethyl (2R,3R,4S,5R,12S,13R,14S,15S,17R,18R,19S,20R,27S,28R,29S,30S)-32,34-dibenzyl-31,33,35-trioxa-32,34-diazadodecacyclo[14.14.1.13,14.15,12.118,29.120,27.02,15.04,13.06,11.017,30.019,28.021,26]pentatriaconta-6,8,10,21,23,25-hexaene-3,14,18,29-tetracarboxylate
CID 100966466
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
dimethyl 2-(2-ethenylphenyl)cyclopropane-1,1-dicarboxylate
CID 135073558

Frequently Asked Questions

What is the IUPAC name of dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The IUPAC name of dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (CID 135066981) is dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The canonical SMILES for dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is COC(=O)C1(C(=O)OC)CC2ON(Cc3ccccc3)C1c1ccccc12.
What is the InChIKey of dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The InChIKey is QVCSXTBJSQQHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-25-19(23)21(20(24)26-2)12-17-15-10-6-7-11-16(15)18(21)22(27-17)13-14-8-4-3-5-9-14/h3-11,17-18H,12-13H2,1-2H3.
What are the key properties of dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is sourced from PubChem (CID 135066981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).