(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate

C17H17NO3 — CID 46227446

IUPAC(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate
SMILESCCCC(=O)Oc1cc2c3c(nc(C)cc3c1)C=C(C)O2
InChIInChI=1S/C17H17NO3/c1-4-5-16(19)21-13-8-12-6-10(2)18-14-7-11(3)20-15(9-13)17(12)14/h6-9H,4-5H2,1-3H3
InChIKeyFVKIHKUPBGHEAP-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.00
Rot. Bonds3

About (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate

(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate (PubChem CID 46227446) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate.

Molecular Properties

Compound Name(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate
PubChem CID46227446
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate
SMILESCCCC(=O)Oc1cc2c3c(nc(C)cc3c1)C=C(C)O2
InChIInChI=1S/C17H17NO3/c1-4-5-16(19)21-13-8-12-6-10(2)18-14-7-11(3)20-15(9-13)17(12)14/h6-9H,4-5H2,1-3H3
InChIKeyFVKIHKUPBGHEAP-UHFFFAOYSA-N
XLogP4.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate?
The IUPAC name of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate (CID 46227446) is (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate.
What is the SMILES notation for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate?
The canonical SMILES for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate is CCCC(=O)Oc1cc2c3c(nc(C)cc3c1)C=C(C)O2.
What is the InChIKey of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate?
The InChIKey is FVKIHKUPBGHEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-4-5-16(19)21-13-8-12-6-10(2)18-14-7-11(3)20-15(9-13)17(12)14/h6-9H,4-5H2,1-3H3.
What are the key properties of (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate?
(3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate has a molecular weight of 283.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-11-yl) butanoate is sourced from PubChem (CID 46227446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).