tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate

C31H58F2N2O9Pd — CID 157436088

IUPACtert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate
SMILESC.CC(C)(C)OC(=O)N1CCC(F)CC(O)C1.CC(C)(C)OC(=O)N1CCC(F)CC(OCc2ccccc2)C1.CO.O.O.[Pd]
InChIInChI=1S/C18H26FNO3.C11H20FNO3.CH4O.CH4.2H2O.Pd/c1-18(2,3)23-17(21)20-10-9-15(19)11-16(12-20)22-13-14-7-5-4-6-8-14;1-11(2,3)16-10(15)13-5-4-8(12)6-9(14)7-13;1-2;;;;/h4-8,15-16H,9-13H2,1-3H3;8-9,14H,4-7H2,1-3H3;2H,1H3;1H4;2*1H2;
InChIKeyUIHHWTJIUHBACK-UHFFFAOYSA-N
MW747.23 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate

tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate (PubChem CID 157436088) has the molecular formula C31H58F2N2O9Pd and a molecular weight of 747.23 g/mol. Its IUPAC name is tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate
PubChem CID157436088
Molecular FormulaC31H58F2N2O9Pd
Molecular Weight747.23 g/mol
Exact Mass746.31
IUPAC Nametert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate
SMILESC.CC(C)(C)OC(=O)N1CCC(F)CC(O)C1.CC(C)(C)OC(=O)N1CCC(F)CC(OCc2ccccc2)C1.CO.O.O.[Pd]
InChIInChI=1S/C18H26FNO3.C11H20FNO3.CH4O.CH4.2H2O.Pd/c1-18(2,3)23-17(21)20-10-9-15(19)11-16(12-20)22-13-14-7-5-4-6-8-14;1-11(2,3)16-10(15)13-5-4-8(12)6-9(14)7-13;1-2;;;;/h4-8,15-16H,9-13H2,1-3H3;8-9,14H,4-7H2,1-3H3;2H,1H3;1H4;2*1H2;
InChIKeyUIHHWTJIUHBACK-UHFFFAOYSA-N
XLogP4.25
TPSA171.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.23
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 3-(2-hydroxypropan-2-yl)-5-phenylmethoxypiperidine-1-carboxylate
CID 156701929
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl (3S)-3-[(2R)-2-(phenylmethoxymethyl)butoxy]pyrrolidine-1-carboxylate
CID 170594310
tert-butyl (3R,4S,5S)-3-azido-5-fluoro-4-phenylmethoxyazepane-1-carboxylate
CID 102314908
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate?
The IUPAC name of tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate (CID 157436088) is tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate.
What is the SMILES notation for tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate?
The canonical SMILES for tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate is C.CC(C)(C)OC(=O)N1CCC(F)CC(O)C1.CC(C)(C)OC(=O)N1CCC(F)CC(OCc2ccccc2)C1.CO.O.O.[Pd].
What is the InChIKey of tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate?
The InChIKey is UIHHWTJIUHBACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3.C11H20FNO3.CH4O.CH4.2H2O.Pd/c1-18(2,3)23-17(21)20-10-9-15(19)11-16(12-20)22-13-14-7-5-4-6-8-14;1-11(2,3)16-10(15)13-5-4-8(12)6-9(14)7-13;1-2;;;;/h4-8,15-16H,9-13H2,1-3H3;8-9,14H,4-7H2,1-3H3;2H,1H3;1H4;2*1H2;.
What are the key properties of tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate?
tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate has a molecular weight of 747.23 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-3-hydroxyazepane-1-carboxylate;tert-butyl 5-fluoro-3-phenylmethoxyazepane-1-carboxylate;methane;methanol;palladium;dihydrate is sourced from PubChem (CID 157436088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).