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

C20H28FNO3 — CID 68675623

IUPACtert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OCc1ccc(CF)cc1)C2
InChIInChI=1S/C20H28FNO3/c1-20(2,3)25-19(23)22-16-8-9-17(22)11-18(10-16)24-13-15-6-4-14(12-21)5-7-15/h4-7,16-18H,8-13H2,1-3H3/t16-,17+,18?
InChIKeyNQTNLTCKTOLVFV-JWTNVVGKSA-N
MW349.45 g/mol
LogP4.60
Rot. Bonds4

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

tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 68675623) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID68675623
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nametert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OCc1ccc(CF)cc1)C2
InChIInChI=1S/C20H28FNO3/c1-20(2,3)25-19(23)22-16-8-9-17(22)11-18(10-16)24-13-15-6-4-14(12-21)5-7-15/h4-7,16-18H,8-13H2,1-3H3/t16-,17+,18?
InChIKeyNQTNLTCKTOLVFV-JWTNVVGKSA-N
XLogP4.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

(1S,5R)-3-[(2-fluorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10496291
(1S,5R)-3-[(3-fluorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10782310
(1R,5S)-3-[(4-fluorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10336462
(1S,5R)-8-methyl-3-[(4-methylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10041771
(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10088338
(1S,5R)-3-[(4-ethylphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10449632
(1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
CID 11740181
3-Phenyltropine acetate hydrochloride
CID 71301089
rac-benzyl (2R,4R)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 10586714
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779
1-[(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 11793580

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 68675623) is tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(OCc1ccc(CF)cc1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NQTNLTCKTOLVFV-JWTNVVGKSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-20(2,3)25-19(23)22-16-8-9-17(22)11-18(10-16)24-13-15-6-4-14(12-21)5-7-15/h4-7,16-18H,8-13H2,1-3H3/t16-,17+,18?.
What are the key properties of tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[[4-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 4.60, 4 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-(fluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 68675623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).