tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate

C37H68N2O6 — CID 158932550

IUPACtert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C2CCCCC2)CC1.CC(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H37NO3.C17H31NO3/c1-16(2)23-15-20(17-9-7-6-8-10-17)11-13-21(14-12-20)18(22)24-19(3,4)5;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14/h16-17H,6-15H2,1-5H3;14,19H,4-13H2,1-3H3
InChIKeyJJGBTSQMYWOMIK-UHFFFAOYSA-N
MW636.96 g/mol
LogP8.59
Rot. Bonds6

About tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate

tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate (PubChem CID 158932550) has the molecular formula C37H68N2O6 and a molecular weight of 636.96 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate
PubChem CID158932550
Molecular FormulaC37H68N2O6
Molecular Weight636.96 g/mol
Exact Mass636.51
IUPAC Nametert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C2CCCCC2)CC1.CC(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H37NO3.C17H31NO3/c1-16(2)23-15-20(17-9-7-6-8-10-17)11-13-21(14-12-20)18(22)24-19(3,4)5;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14/h16-17H,6-15H2,1-5H3;14,19H,4-13H2,1-3H3
InChIKeyJJGBTSQMYWOMIK-UHFFFAOYSA-N
XLogP8.59
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.96
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 11000987
Tert-butyl 4-cyclohexyl-4-(1-hydroxy-2-methylpropyl)piperidine-1-carboxylate
CID 69807992
Tert-butyl 5-(hydroxymethyl)-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 89720512
Tert-butyl 4-(4-hydroxyoxan-2-yl)piperidine-1-carboxylate;ethane
CID 145685459
tert-butyl (4R)-3-tert-butyl-4-hydroxy-5-[2-[(3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-methylpropyl]piperidine-1-carboxylate
CID 146201408
Tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 157138682
Tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-ethylpiperidine-1-carboxylate;hydrate
CID 157841590
Tert-butyl 5-(2-hydroxyethyl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 159980347
Tert-butyl 4-cyclohexyl-4-formylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 160112470
2-Cyclohexylpropan-2-yl 4-hydroxypiperidine-1-carboxylate;(1-ethylcyclopentyl) 4-hydroxypiperidine-1-carboxylate;3-ethylpentan-3-yl 4-hydroxypiperidine-1-carboxylate
CID 160278429
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-(1,3-dihydroxypropan-2-yl)-3-azaspiro[5.5]undecane-3-carboxylate
CID 171548505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate (CID 158932550) is tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(C2CCCCC2)CC1.CC(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate?
The InChIKey is JJGBTSQMYWOMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3.C17H31NO3/c1-16(2)23-15-20(17-9-7-6-8-10-17)11-13-21(14-12-20)18(22)24-19(3,4)5;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14/h16-17H,6-15H2,1-5H3;14,19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate?
tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate has a molecular weight of 636.96 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158932550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).