(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

C22H23NO3 — CID 98313993

IUPAC(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
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)[C@@H]2C[C@](C)(N1)Oc1ccccc12
InChIInChI=1S/C22H23NO3/c1-14-8-10-16(11-9-14)13-25-21(24)20-15(2)23-22(3)12-18(20)17-6-4-5-7-19(17)26-22/h4-11,18,23H,12-13H2,1-3H3/t18-,22-/m1/s1
InChIKeyVCEGHRDMUJNBNH-XMSQKQJNSA-N
MW349.43 g/mol
LogP4.20
Rot. Bonds3

About (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

(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 (PubChem CID 98313993) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98313993
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(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
SMILESCC1=C(C(=O)OCc2ccc(C)cc2)[C@@H]2C[C@](C)(N1)Oc1ccccc12
InChIInChI=1S/C22H23NO3/c1-14-8-10-16(11-9-14)13-25-21(24)20-15(2)23-22(3)12-18(20)17-6-4-5-7-19(17)26-22/h4-11,18,23H,12-13H2,1-3H3/t18-,22-/m1/s1
InChIKeyVCEGHRDMUJNBNH-XMSQKQJNSA-N
XLogP4.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C(=O)OCc2ccc(C)cc2)[C@@H]2C[C@](C)(N1)Oc1ccccc12.
What is the InChIKey of (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?
The InChIKey is VCEGHRDMUJNBNH-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14-8-10-16(11-9-14)13-25-21(24)20-15(2)23-22(3)12-18(20)17-6-4-5-7-19(17)26-22/h4-11,18,23H,12-13H2,1-3H3/t18-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 349.43 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98313993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).