tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C20H27NO4 — CID 171970644

IUPACtert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCOc3ccccc3)CC1COC2
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(22)21-16-11-15(12-17(21)14-23-13-16)9-10-24-18-7-5-4-6-8-18/h4-8,11,16-17H,9-10,12-14H2,1-3H3
InChIKeyATHRMPRMHMLLON-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.79
Rot. Bonds4

About tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171970644) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171970644
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CCOc3ccccc3)CC1COC2
InChIInChI=1S/C20H27NO4/c1-20(2,3)25-19(22)21-16-11-15(12-17(21)14-23-13-16)9-10-24-18-7-5-4-6-8-18/h4-8,11,16-17H,9-10,12-14H2,1-3H3
InChIKeyATHRMPRMHMLLON-UHFFFAOYSA-N
XLogP3.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968527
tert-butyl 7-(3-phenylmethoxypropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968905
tert-butyl 7-(cyclopentylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973410
tert-butyl 7-(pyridin-4-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972658
tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970482
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327
tert-butyl 7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171975221
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
tert-butyl 7-[2-(dimethylamino)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970682
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740
tert-butyl (1S,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 99866949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171970644) is tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CCOc3ccccc3)CC1COC2.
What is the InChIKey of tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is ATHRMPRMHMLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-20(2,3)25-19(22)21-16-11-15(12-17(21)14-23-13-16)9-10-24-18-7-5-4-6-8-18/h4-8,11,16-17H,9-10,12-14H2,1-3H3.
What are the key properties of tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171970644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).