tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate

C39H70N2O8 — CID 157138682

IUPACtert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C2CCCCC2)CC1.CCOC(=O)C(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H39NO5.C17H31NO3/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;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14/h17-18H,6-16H2,1-5H3;14,19H,4-13H2,1-3H3
InChIKeyAJXWDGYIROBQHF-UHFFFAOYSA-N
MW695.00 g/mol
LogP8.13
Rot. Bonds8

About tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 157138682) has the molecular formula C39H70N2O8 and a molecular weight of 695.00 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID157138682
Molecular FormulaC39H70N2O8
Molecular Weight695.00 g/mol
Exact Mass694.51
IUPAC Nametert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CO)(C2CCCCC2)CC1.CCOC(=O)C(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H39NO5.C17H31NO3/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;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14/h17-18H,6-16H2,1-5H3;14,19H,4-13H2,1-3H3
InChIKeyAJXWDGYIROBQHF-UHFFFAOYSA-N
XLogP8.13
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.00
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 21061071
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 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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CO)(C2CCCCC2)CC1.CCOC(=O)C(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is AJXWDGYIROBQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5.C17H31NO3/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;1-16(2,3)21-15(20)18-11-9-17(13-19,10-12-18)14-7-5-4-6-8-14/h17-18H,6-16H2,1-5H3;14,19H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 695.00 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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;tert-butyl 4-cyclohexyl-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 157138682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).