tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H24ClF2NO3 — CID 118361873

IUPACtert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(CF)cc(Cl)c1F)C2
InChIInChI=1S/C19H24ClF2NO3/c1-19(2,3)26-18(24)23-12-4-5-13(23)9-14(8-12)25-16-7-11(10-21)6-15(20)17(16)22/h6-7,12-14H,4-5,8-10H2,1-3H3/t12-,13+,14?
InChIKeySDCZMLXQVAWEFM-PBWFPOADSA-N
MW387.85 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 118361873) has the molecular formula C19H24ClF2NO3 and a molecular weight of 387.85 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID118361873
Molecular FormulaC19H24ClF2NO3
Molecular Weight387.85 g/mol
Exact Mass387.14
IUPAC Nametert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(CF)cc(Cl)c1F)C2
InChIInChI=1S/C19H24ClF2NO3/c1-19(2,3)26-18(24)23-12-4-5-13(23)9-14(8-12)25-16-7-11(10-21)6-15(20)17(16)22/h6-7,12-14H,4-5,8-10H2,1-3H3/t12-,13+,14?
InChIKeySDCZMLXQVAWEFM-PBWFPOADSA-N
XLogP5.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.85
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661575
2-methylbutan-2-yl (1S,5R)-3-[2-chloro-4-[(4-methyl-1,3-dioxetan-2-yl)methyl]phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70792040
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl (1S,5R)-3-[[4-(methoxymethyl)-6-methyl-2-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661618
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 176801669
tert-butyl 3-[2,6-difluoro-4-(4-methylsulfonylphenyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 56960837

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 118361873) is tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(CF)cc(Cl)c1F)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SDCZMLXQVAWEFM-PBWFPOADSA-N. The full InChI is InChI=1S/C19H24ClF2NO3/c1-19(2,3)26-18(24)23-12-4-5-13(23)9-14(8-12)25-16-7-11(10-21)6-15(20)17(16)22/h6-7,12-14H,4-5,8-10H2,1-3H3/t12-,13+,14?.
What are the key properties of tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 387.85 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 118361873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).