tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H41NO5 — CID 78097335

IUPACtert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCc1ccc(OC2CCC(OC3CC4CCC(C3)N4C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H41NO5/c1-27(2,3)33-26(29)28-20-7-8-21(28)18-25(17-20)32-24-13-11-23(12-14-24)31-22-9-5-19(6-10-22)15-16-30-4/h5-6,9-10,20-21,23-25H,7-8,11-18H2,1-4H3
InChIKeyURDFBNGAPFOKKY-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 78097335) has the molecular formula C27H41NO5 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID78097335
Molecular FormulaC27H41NO5
Molecular Weight459.63 g/mol
Exact Mass459.30
IUPAC Nametert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCc1ccc(OC2CCC(OC3CC4CCC(C3)N4C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H41NO5/c1-27(2,3)33-26(29)28-20-7-8-21(28)18-25(17-20)32-24-13-11-23(12-14-24)31-22-9-5-19(6-10-22)15-16-30-4/h5-6,9-10,20-21,23-25H,7-8,11-18H2,1-4H3
InChIKeyURDFBNGAPFOKKY-UHFFFAOYSA-N
XLogP5.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661575
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88908984
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl (1S,5S)-3-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71523611
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
(1-methylcyclopropyl) (1S,5S)-3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71522417
1-(3-chlorocyclobutyl)oxy-4-(2-methoxyethyl)benzene
CID 66345556
tert-butyl (1S,5R)-3-[[4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 78097335) is tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCc1ccc(OC2CCC(OC3CC4CCC(C3)N4C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is URDFBNGAPFOKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO5/c1-27(2,3)33-26(29)28-20-7-8-21(28)18-25(17-20)32-24-13-11-23(12-14-24)31-22-9-5-19(6-10-22)15-16-30-4/h5-6,9-10,20-21,23-25H,7-8,11-18H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 78097335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).