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

C22H23NO4 — CID 135020867

IUPACdimethyl (1S,9R)-12-benzyl-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]1N2Cc1ccccc1
InChIInChI=1S/C22H23NO4/c1-26-20(24)22(21(25)27-2)13-17-12-16-10-6-7-11-18(16)19(22)23(17)14-15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyFAJRISDWZRXJLB-MJGOQNOKSA-N
MW365.43 g/mol
LogP2.89
Rot. Bonds4

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

dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (PubChem CID 135020867) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
PubChem CID135020867
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Namedimethyl (1S,9R)-12-benzyl-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]1N2Cc1ccccc1
InChIInChI=1S/C22H23NO4/c1-26-20(24)22(21(25)27-2)13-17-12-16-10-6-7-11-18(16)19(22)23(17)14-15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyFAJRISDWZRXJLB-MJGOQNOKSA-N
XLogP2.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.89
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The IUPAC name of dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate (CID 135020867) is dimethyl (1S,9R)-12-benzyl-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-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,9R)-12-benzyl-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]1N2Cc1ccccc1.
What is the InChIKey of dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
The InChIKey is FAJRISDWZRXJLB-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-20(24)22(21(25)27-2)13-17-12-16-10-6-7-11-18(16)19(22)23(17)14-15-8-4-3-5-9-15/h3-11,17,19H,12-14H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate?
dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate has a molecular weight of 365.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9R)-12-benzyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate is sourced from PubChem (CID 135020867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).