tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H26FNO3 — CID 154623415

IUPACtert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1[C@@H](COc1ccc(F)cc1)CC2
InChIInChI=1S/C19H26FNO3/c1-19(2,3)24-18(22)21-15-7-4-13(17(21)11-8-15)12-23-16-9-5-14(20)6-10-16/h5-6,9-10,13,15,17H,4,7-8,11-12H2,1-3H3/t13-,15?,17?/m1/s1
InChIKeyLUNIRPXUMDCNKI-BZOOQXSSSA-N
MW335.42 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154623415) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154623415
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Nametert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1[C@@H](COc1ccc(F)cc1)CC2
InChIInChI=1S/C19H26FNO3/c1-19(2,3)24-18(22)21-15-7-4-13(17(21)11-8-15)12-23-16-9-5-14(20)6-10-16/h5-6,9-10,13,15,17H,4,7-8,11-12H2,1-3H3/t13-,15?,17?/m1/s1
InChIKeyLUNIRPXUMDCNKI-BZOOQXSSSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
tert-butyl (1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;bis(tert-butyl (2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate);(1S,2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;(1S,2R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane;bis((2R,5R)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane);(2R,5R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octane;5-methyl-2-pyrimidin-2-ylbenzoic acid
CID 161185374
tert-butyl (2S,5S)-2-[(4-fluorophenoxy)methyl]-5-(4-hydroxybut-1-ynyl)pyrrolidine-1-carboxylate
CID 70110115
tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955019
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
tert-butyl (1S,2S,4R)-2-[(2-phenoxyacetyl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 97290215
tert-butyl 3-[2-(4-fluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945103
tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957425

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154623415) is tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1[C@@H](COc1ccc(F)cc1)CC2.
What is the InChIKey of tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LUNIRPXUMDCNKI-BZOOQXSSSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-19(2,3)24-18(22)21-15-7-4-13(17(21)11-8-15)12-23-16-9-5-14(20)6-10-16/h5-6,9-10,13,15,17H,4,7-8,11-12H2,1-3H3/t13-,15?,17?/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 335.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-fluorophenoxy)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154623415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).