tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride

C37H71ClN2O4 — CID 157204169

IUPACtert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride
SMILESCC(C)(O)CCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(O)CCC1(C2CCCCC2)CCNCC1.Cl
InChIInChI=1S/C21H39NO3.C16H31NO.ClH/c1-19(2,3)25-18(23)22-15-13-21(14-16-22,12-11-20(4,5)24)17-9-7-6-8-10-17;1-15(2,18)8-9-16(10-12-17-13-11-16)14-6-4-3-5-7-14;/h17,24H,6-16H2,1-5H3;14,17-18H,3-13H2,1-2H3;1H
InChIKeyBMBTWDKKERZKCY-UHFFFAOYSA-N
MW643.44 g/mol
LogP9.04
Rot. Bonds8

About tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride

tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride (PubChem CID 157204169) has the molecular formula C37H71ClN2O4 and a molecular weight of 643.44 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride
PubChem CID157204169
Molecular FormulaC37H71ClN2O4
Molecular Weight643.44 g/mol
Exact Mass642.51
IUPAC Nametert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride
SMILESCC(C)(O)CCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(O)CCC1(C2CCCCC2)CCNCC1.Cl
InChIInChI=1S/C21H39NO3.C16H31NO.ClH/c1-19(2,3)25-18(23)22-15-13-21(14-16-22,12-11-20(4,5)24)17-9-7-6-8-10-17;1-15(2,18)8-9-16(10-12-17-13-11-16)14-6-4-3-5-7-14;/h17,24H,6-16H2,1-5H3;14,17-18H,3-13H2,1-2H3;1H
InChIKeyBMBTWDKKERZKCY-UHFFFAOYSA-N
XLogP9.04
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.44
LogP ≤ 59.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-tert-butylpiperidine-1-carboxylate;tert-butylcyclohexane;2-tert-butylpiperidine;3,3-dimethylbutan-2-one;2,2-dimethylpentan-3-one;methane;2,2,3,3-tetramethylbutane;4,4,5,5-tetramethylhexanoic acid
CID 161998176
Tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride
CID 162105552
Tert-butyl 9-[hydroxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 171473639
Tert-butyl 3-[3-(4-hydroxypiperidin-4-yl)propyl]piperidine-1-carboxylate
CID 165884180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride?
The IUPAC name of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride (CID 157204169) is tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride is CC(C)(O)CCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.CC(C)(O)CCC1(C2CCCCC2)CCNCC1.Cl.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride?
The InChIKey is BMBTWDKKERZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3.C16H31NO.ClH/c1-19(2,3)25-18(23)22-15-13-21(14-16-22,12-11-20(4,5)24)17-9-7-6-8-10-17;1-15(2,18)8-9-16(10-12-17-13-11-16)14-6-4-3-5-7-14;/h17,24H,6-16H2,1-5H3;14,17-18H,3-13H2,1-2H3;1H.
What are the key properties of tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride?
tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride has a molecular weight of 643.44 g/mol, XLogP of 9.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 157204169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).