tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H27F2NO3 — CID 171961718

IUPACtert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(Cc1cc(F)cc(F)c1)C2
InChIInChI=1S/C20H27F2NO3/c1-19(2,3)26-18(24)23-16-5-4-6-17(23)12-20(25,11-16)10-13-7-14(21)9-15(22)8-13/h7-9,16-17,25H,4-6,10-12H2,1-3H3
InChIKeyYGIHMNISLQMJTN-UHFFFAOYSA-N
MW367.44 g/mol
LogP4.19
Rot. Bonds2

About tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171961718) has the molecular formula C20H27F2NO3 and a molecular weight of 367.44 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171961718
Molecular FormulaC20H27F2NO3
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Nametert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(Cc1cc(F)cc(F)c1)C2
InChIInChI=1S/C20H27F2NO3/c1-19(2,3)26-18(24)23-16-5-4-6-17(23)12-20(25,11-16)10-13-7-14(21)9-15(22)8-13/h7-9,16-17,25H,4-6,10-12H2,1-3H3
InChIKeyYGIHMNISLQMJTN-UHFFFAOYSA-N
XLogP4.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963496
tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955338
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-hydroxy-3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963980
tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955019
tert-butyl 7-[(3,5-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962166
tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121
tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171961718) is tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(Cc1cc(F)cc(F)c1)C2.
What is the InChIKey of tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YGIHMNISLQMJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO3/c1-19(2,3)26-18(24)23-16-5-4-6-17(23)12-20(25,11-16)10-13-7-14(21)9-15(22)8-13/h7-9,16-17,25H,4-6,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171961718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).