dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

C19H25NO4 — CID 135020732

IUPACdimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2Cc3ccccc3[C@@H]1N2C(C)(C)C
InChIInChI=1S/C19H25NO4/c1-18(2,3)20-13-10-12-8-6-7-9-14(12)15(20)19(11-13,16(21)23-4)17(22)24-5/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeyIFHKBCUJIBPCDR-HIFRSBDPSA-N
MW331.41 g/mol
LogP2.49
Rot. Bonds2

About dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate

dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (PubChem CID 135020732) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
PubChem CID135020732
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namedimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H]2Cc3ccccc3[C@@H]1N2C(C)(C)C
InChIInChI=1S/C19H25NO4/c1-18(2,3)20-13-10-12-8-6-7-9-14(12)15(20)19(11-13,16(21)23-4)17(22)24-5/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeyIFHKBCUJIBPCDR-HIFRSBDPSA-N
XLogP2.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The IUPAC name of dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (CID 135020732) is dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H]2Cc3ccccc3[C@@H]1N2C(C)(C)C.
What is the InChIKey of dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The InChIKey is IFHKBCUJIBPCDR-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)20-13-10-12-8-6-7-9-14(12)15(20)19(11-13,16(21)23-4)17(22)24-5/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9R)-12-tert-butyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is sourced from PubChem (CID 135020732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).