tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H28N2O5 — CID 88908984

IUPACtert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCONC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-14-8-9-15(22)12-17(11-14)26-16-7-5-6-13(10-16)18(23)21-25-4/h5-7,10,14-15,17H,8-9,11-12H2,1-4H3,(H,21,23)/t14-,15+,17?
InChIKeyOKAXVNGTOIVMDJ-FKEKPDDDSA-N
MW376.45 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 88908984) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID88908984
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCONC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-14-8-9-15(22)12-17(11-14)26-16-7-5-6-13(10-16)18(23)21-25-4/h5-7,10,14-15,17H,8-9,11-12H2,1-4H3,(H,21,23)/t14-,15+,17?
InChIKeyOKAXVNGTOIVMDJ-FKEKPDDDSA-N
XLogP3.29
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661575
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl (1R,5S)-3-(3-aminophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67184120
tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097335
tert-butyl (1S,5R)-3-(1-phenylethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11278980
tert-butyl 2-(3-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 175987681
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 88908984) is tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CONC(=O)c1cccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OKAXVNGTOIVMDJ-FKEKPDDDSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(24)22-14-8-9-15(22)12-17(11-14)26-16-7-5-6-13(10-16)18(23)21-25-4/h5-7,10,14-15,17H,8-9,11-12H2,1-4H3,(H,21,23)/t14-,15+,17?.
What are the key properties of tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 88908984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).