tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

C63H87Cl2F4N3O8 — CID 159086318

IUPACtert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)C2.Cc1cccc(F)c1CCl.Cc1cccc(F)c1CO.Cc1cccc(F)c1COC1CC2CCC(C1)N2.Cc1cccc(F)c1COC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C20H28FNO3.C15H20FNO.C12H21NO3.C8H8ClF.C8H9FO.ClH/c1-13-6-5-7-18(21)17(13)12-24-16-10-14-8-9-15(11-16)22(14)19(23)25-20(2,3)4;1-10-3-2-4-15(16)14(10)9-18-13-7-11-5-6-12(8-13)17-11;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-6-3-2-4-8(10)7(6)5-9;1-6-3-2-4-8(9)7(6)5-10;/h5-7,14-16H,8-12H2,1-4H3;2-4,11-13,17H,5-9H2,1H3;8-10,14H,4-7H2,1-3H3;2-4H,5H2,1H3;2-4,10H,5H2,1H3;1H
InChIKeyMAHSHPGCUSDQAZ-UHFFFAOYSA-N
MW1161.30 g/mol
LogP14.35
Rot. Bonds8

About tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 159086318) has the molecular formula C63H87Cl2F4N3O8 and a molecular weight of 1161.30 g/mol. Its IUPAC name is tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID159086318
Molecular FormulaC63H87Cl2F4N3O8
Molecular Weight1161.30 g/mol
Exact Mass1159.58
IUPAC Nametert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)C2.Cc1cccc(F)c1CCl.Cc1cccc(F)c1CO.Cc1cccc(F)c1COC1CC2CCC(C1)N2.Cc1cccc(F)c1COC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C20H28FNO3.C15H20FNO.C12H21NO3.C8H8ClF.C8H9FO.ClH/c1-13-6-5-7-18(21)17(13)12-24-16-10-14-8-9-15(11-16)22(14)19(23)25-20(2,3)4;1-10-3-2-4-15(16)14(10)9-18-13-7-11-5-6-12(8-13)17-11;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-6-3-2-4-8(10)7(6)5-9;1-6-3-2-4-8(9)7(6)5-10;/h5-7,14-16H,8-12H2,1-4H3;2-4,11-13,17H,5-9H2,1H3;8-10,14H,4-7H2,1-3H3;2-4H,5H2,1H3;2-4,10H,5H2,1H3;1H
InChIKeyMAHSHPGCUSDQAZ-UHFFFAOYSA-N
XLogP14.35
TPSA130.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.30
LogP ≤ 514.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,5S)-3-[[5-cyclopropyl-3-(2,6-difluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 174228769
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437
8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
CID 158829702
tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5R)-3-(cyclobutylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144719684
tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941448
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 159086318) is tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is CC(C)(C)OC(=O)N1C2CCC1CC(O)C2.Cc1cccc(F)c1CCl.Cc1cccc(F)c1CO.Cc1cccc(F)c1COC1CC2CCC(C1)N2.Cc1cccc(F)c1COC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is MAHSHPGCUSDQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3.C15H20FNO.C12H21NO3.C8H8ClF.C8H9FO.ClH/c1-13-6-5-7-18(21)17(13)12-24-16-10-14-8-9-15(11-16)22(14)19(23)25-20(2,3)4;1-10-3-2-4-15(16)14(10)9-18-13-7-11-5-6-12(8-13)17-11;1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8;1-6-3-2-4-8(10)7(6)5-9;1-6-3-2-4-8(9)7(6)5-10;/h5-7,14-16H,8-12H2,1-4H3;2-4,11-13,17H,5-9H2,1H3;8-10,14H,4-7H2,1-3H3;2-4H,5H2,1H3;2-4,10H,5H2,1H3;1H.
What are the key properties of tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 1161.30 g/mol, XLogP of 14.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate;2-(chloromethyl)-1-fluoro-3-methylbenzene;(2-fluoro-6-methylphenyl)methanol;3-[(2-fluoro-6-methylphenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 159086318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).