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

C41H77ClN2O8 — CID 158111816

About 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

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 (PubChem CID 158111816) has the molecular formula C41H77ClN2O8 and a molecular weight of 761.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158111816
• Molecular Formula: C41H77ClN2O8
• Molecular Weight: 761.53 g/mol
• Exact Mass: 760.54
• IUPAC Name: 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
• SMILES: C.CCOC(=O)C(C)(C)OCC1(C2CCCCC2)CCNCC1.CCOC(=O)C(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl
• InChI: InChI=1S/C22H39NO5.C18H33NO3.CH4.ClH/c1-6-26-19(24)17(2)27-16-22(18-10-8-7-9-11-18)12-14-23(15-13-22)20(25)28-21(3,4)5;1-4-21-16(20)17(2,3)22-14-18(10-12-19-13-11-18)15-8-6-5-7-9-15;;/h17-18H,6-16H2,1-5H3;15,19H,4-14H2,1-3H3;1H4;1H
• InChIKey: WORYHQPVCKOXJP-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.53
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.CCOC(=O)C(C)(C)OCC1(C2CCCCC2)CCNCC1.CCOC(=O)C(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.Cl.

What is the InChIKey of 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?

The InChIKey is WORYHQPVCKOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5.C18H33NO3.CH4.ClH/c1-6-26-19(24)17(2)27-16-22(18-10-8-7-9-11-18)12-14-23(15-13-22)20(25)28-21(3,4)5;1-4-21-16(20)17(2,3)22-14-18(10-12-19-13-11-18)15-8-6-5-7-9-15;;/h17-18H,6-16H2,1-5H3;15,19H,4-14H2,1-3H3;1H4;1H.

What are the key properties of 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?

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 has a molecular weight of 761.53 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158111816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).