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

C22H31NO5 — CID 171968527

IUPACtert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCOc1ccccc1OCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO5/c1-5-26-19-8-6-7-9-20(19)27-11-10-16-12-17-14-25-15-18(13-16)23(17)21(24)28-22(2,3)4/h6-9,12,17-18H,5,10-11,13-15H2,1-4H3
InChIKeyOHIJPCTXIWABIK-UHFFFAOYSA-N
MW389.49 g/mol
LogP4.19
Rot. Bonds6

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

tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968527) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968527
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nametert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCCOc1ccccc1OCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO5/c1-5-26-19-8-6-7-9-20(19)27-11-10-16-12-17-14-25-15-18(13-16)23(17)21(24)28-22(2,3)4/h6-9,12,17-18H,5,10-11,13-15H2,1-4H3
InChIKeyOHIJPCTXIWABIK-UHFFFAOYSA-N
XLogP4.19
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 7-(2-phenoxyethyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970644
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327
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-ethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947151
tert-butyl 7-[(2,3-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970482
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-(2-fluoro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970614
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968527) is tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CCOc1ccccc1OCCC1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is OHIJPCTXIWABIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-26-19-8-6-7-9-20(19)27-11-10-16-12-17-14-25-15-18(13-16)23(17)21(24)28-22(2,3)4/h6-9,12,17-18H,5,10-11,13-15H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(2-ethoxyphenoxy)ethyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).