magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride

C34H51ClF2MgN2O6 — CID 162084314

IUPACmagnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride
SMILESC.C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2F)CC1.Fc1[c-]cccc1.[Cl-].[Mg+2]
InChIInChI=1S/C16H22FNO3.C10H17NO3.C6H4F.2CH4.ClH.Mg/c1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-6-4-5-7-13(12)17;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6-4-2-1-3-5-6;;;;/h4-7,20H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H;2*1H4;1H;/q;;-1;;;;+2/p-1
InChIKeyBGPDRWBGESMABV-UHFFFAOYSA-M
MW681.54 g/mol
LogP4.15
Rot. Bonds1

About magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride

magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride (PubChem CID 162084314) has the molecular formula C34H51ClF2MgN2O6 and a molecular weight of 681.54 g/mol. Its IUPAC name is magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride.

Molecular Properties

Compound Namemagnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride
PubChem CID162084314
Molecular FormulaC34H51ClF2MgN2O6
Molecular Weight681.54 g/mol
Exact Mass680.33
IUPAC Namemagnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride
SMILESC.C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2F)CC1.Fc1[c-]cccc1.[Cl-].[Mg+2]
InChIInChI=1S/C16H22FNO3.C10H17NO3.C6H4F.2CH4.ClH.Mg/c1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-6-4-5-7-13(12)17;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6-4-2-1-3-5-6;;;;/h4-7,20H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H;2*1H4;1H;/q;;-1;;;;+2/p-1
InChIKeyBGPDRWBGESMABV-UHFFFAOYSA-M
XLogP4.15
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 4-(2-amino-2-oxoethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 71623364
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964
tert-butyl 4-hydroxy-4-[2-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 69152676
tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-hydroxy-4-[2-(trifluoromethoxy)phenyl]azepane-1-carboxylate
CID 90061321
1-benzylpiperidin-4-one;tert-butyl 4-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 67653210
tert-butyl 4-[2-(tert-butylsulfanylmethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 10474870

Frequently Asked Questions

What is the IUPAC name of magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride?
The IUPAC name of magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride (CID 162084314) is magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride.
What is the SMILES notation for magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride?
The canonical SMILES for magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride is C.C.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccccc2F)CC1.Fc1[c-]cccc1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride?
The InChIKey is BGPDRWBGESMABV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22FNO3.C10H17NO3.C6H4F.2CH4.ClH.Mg/c1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-6-4-5-7-13(12)17;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;7-6-4-2-1-3-5-6;;;;/h4-7,20H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H;2*1H4;1H;/q;;-1;;;;+2/p-1.
What are the key properties of magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride?
magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride has a molecular weight of 681.54 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;tert-butyl 4-(2-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;fluorobenzene;methane;chloride is sourced from PubChem (CID 162084314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).