ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate

C24H29NO3 — CID 132557815

IUPACethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate
SMILESCCOC(=O)C[C@H]1OC[C@@H]2c3c1cccc3C(C)(C)CN2c1ccc(C)cc1
InChIInChI=1S/C24H29NO3/c1-5-27-22(26)13-21-18-7-6-8-19-23(18)20(14-28-21)25(15-24(19,3)4)17-11-9-16(2)10-12-17/h6-12,20-21H,5,13-15H2,1-4H3/t20-,21-/m1/s1
InChIKeyRGLKHKGAAZUGRU-NHCUHLMSSA-N
MW379.50 g/mol
LogP4.86
Rot. Bonds4

About ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate

ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate (PubChem CID 132557815) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate
PubChem CID132557815
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nameethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate
SMILESCCOC(=O)C[C@H]1OC[C@@H]2c3c1cccc3C(C)(C)CN2c1ccc(C)cc1
InChIInChI=1S/C24H29NO3/c1-5-27-22(26)13-21-18-7-6-8-19-23(18)20(14-28-21)25(15-24(19,3)4)17-11-9-16(2)10-12-17/h6-12,20-21H,5,13-15H2,1-4H3/t20-,21-/m1/s1
InChIKeyRGLKHKGAAZUGRU-NHCUHLMSSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate?
The IUPAC name of ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate (CID 132557815) is ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate is CCOC(=O)C[C@H]1OC[C@@H]2c3c1cccc3C(C)(C)CN2c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate?
The InChIKey is RGLKHKGAAZUGRU-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H29NO3/c1-5-27-22(26)13-21-18-7-6-8-19-23(18)20(14-28-21)25(15-24(19,3)4)17-11-9-16(2)10-12-17/h6-12,20-21H,5,13-15H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate?
ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate has a molecular weight of 379.50 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,10R)-4,4-dimethyl-2-(4-methylphenyl)-11-oxa-2-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl]acetate is sourced from PubChem (CID 132557815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).