tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C20H35NO5 — CID 171969488

IUPACtert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOCCOCCOCCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO5/c1-20(2,3)26-19(22)21-17-6-5-7-18(21)15-16(14-17)8-9-24-12-13-25-11-10-23-4/h14,17-18H,5-13,15H2,1-4H3
InChIKeyYHNDZESULMVMKE-UHFFFAOYSA-N
MW369.50 g/mol
LogP3.54
Rot. Bonds9

About tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969488) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969488
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Nametert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCOCCOCCOCCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO5/c1-20(2,3)26-19(22)21-17-6-5-7-18(21)15-16(14-17)8-9-24-12-13-25-11-10-23-4/h14,17-18H,5-13,15H2,1-4H3
InChIKeyYHNDZESULMVMKE-UHFFFAOYSA-N
XLogP3.54
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(2-methoxyethoxy)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973101
tert-butyl 3-(3,3-dimethylbutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973129
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 3-[2-(4-fluorophenyl)ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970559
tert-butyl 3-non-8-enyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970859
tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968533
tert-butyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972710
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-[2-(2-methoxyphenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171970327
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973506
tert-butyl 3-[(2,3-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970592
tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969488) is tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is COCCOCCOCCC1=CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is YHNDZESULMVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5/c1-20(2,3)26-19(22)21-17-6-5-7-18(21)15-16(14-17)8-9-24-12-13-25-11-10-23-4/h14,17-18H,5-13,15H2,1-4H3.
What are the key properties of tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 369.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).