tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H24ClNO3 — CID 138623951

IUPACtert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)23-17(21)20-13-6-7-14(20)11-16(10-13)22-15-8-4-12(19)5-9-15/h4-5,8-9,13-14,16H,6-7,10-11H2,1-3H3/t13-,14+,16?
InChIKeyXXIVAAVBTRMAIR-MZBDJJRSSA-N
MW337.85 g/mol
LogP4.65
Rot. Bonds2

About tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 138623951) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID138623951
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nametert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(Cl)cc1)C2
InChIInChI=1S/C18H24ClNO3/c1-18(2,3)23-17(21)20-13-6-7-14(20)11-16(10-13)22-15-8-4-12(19)5-9-15/h4-5,8-9,13-14,16H,6-7,10-11H2,1-3H3/t13-,14+,16?
InChIKeyXXIVAAVBTRMAIR-MZBDJJRSSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69446830
tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661575
tert-butyl 3-[4-[4-(2-methoxyethyl)phenoxy]cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097335
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88908984
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118361873
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl (1R,5S)-3-[[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67424518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 138623951) is tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(Cl)cc1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XXIVAAVBTRMAIR-MZBDJJRSSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-18(2,3)23-17(21)20-13-6-7-14(20)11-16(10-13)22-15-8-4-12(19)5-9-15/h4-5,8-9,13-14,16H,6-7,10-11H2,1-3H3/t13-,14+,16?.
What are the key properties of tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 138623951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).