tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride

C36H69ClN2O4 — CID 162105552

IUPACtert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride
SMILESCC(C)(C)OCC1(C2CCCCC2)CCNCC1.CC(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C20H37NO3.C16H31NO.ClH/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;1-15(2,3)18-13-16(9-11-17-12-10-16)14-7-5-4-6-8-14;/h16-17H,6-15H2,1-5H3;14,17H,4-13H2,1-3H3;1H
InChIKeyYVCRPFNEEBFMJI-UHFFFAOYSA-N
MW629.41 g/mol
LogP9.18
Rot. Bonds7

About tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride

tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride (PubChem CID 162105552) has the molecular formula C36H69ClN2O4 and a molecular weight of 629.41 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride
PubChem CID162105552
Molecular FormulaC36H69ClN2O4
Molecular Weight629.41 g/mol
Exact Mass628.49
IUPAC Nametert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride
SMILESCC(C)(C)OCC1(C2CCCCC2)CCNCC1.CC(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C20H37NO3.C16H31NO.ClH/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;1-15(2,3)18-13-16(9-11-17-12-10-16)14-7-5-4-6-8-14;/h16-17H,6-15H2,1-5H3;14,17H,4-13H2,1-3H3;1H
InChIKeyYVCRPFNEEBFMJI-UHFFFAOYSA-N
XLogP9.18
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.41
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-cyclohexyl-4-(3-hydroxy-3-methylbutyl)piperidine-1-carboxylate;4-(4-cyclohexylpiperidin-4-yl)-2-methylbutan-2-ol;hydrochloride
CID 157204169
Tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;ethyl 2-[(4-cyclohexylpiperidin-4-yl)methoxy]-2-methylpropanoate;methane;hydrochloride
CID 158111816
Tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate
CID 158932550
Tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;ethyl 2-[(4-cyclohexylpiperidin-4-yl)methoxy]-2-methylpropanoate;hydrochloride
CID 161687623
Tert-butyl 4-[(4-piperidin-4-yloxycyclohexyl)methyl]piperidine-1-carboxylate
CID 171080206
Tert-butyl 9-[acetyloxy(piperidin-4-yl)methyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 171473633

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride?
The IUPAC name of tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride (CID 162105552) is tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride is CC(C)(C)OCC1(C2CCCCC2)CCNCC1.CC(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride?
The InChIKey is YVCRPFNEEBFMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3.C16H31NO.ClH/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;1-15(2,3)18-13-16(9-11-17-12-10-16)14-7-5-4-6-8-14;/h16-17H,6-15H2,1-5H3;14,17H,4-13H2,1-3H3;1H.
What are the key properties of tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride?
tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride has a molecular weight of 629.41 g/mol, XLogP of 9.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyclohexyl-4-(propan-2-yloxymethyl)piperidine-1-carboxylate;4-cyclohexyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;hydrochloride is sourced from PubChem (CID 162105552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).