tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate

C36H68N4O6 — CID 159168644

IUPACtert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate
SMILESCCOC1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CCOC1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/2C18H34N2O3/c2*1-5-22-16-8-6-15(7-9-16)20-12-10-14(11-13-20)19-17(21)23-18(2,3)4/h2*14-16H,5-13H2,1-4H3,(H,19,21)
InChIKeyKLKAHJBRAUTAMJ-UHFFFAOYSA-N
MW652.96 g/mol
LogP6.65
Rot. Bonds8

About tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate (PubChem CID 159168644) has the molecular formula C36H68N4O6 and a molecular weight of 652.96 g/mol. Its IUPAC name is tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate
PubChem CID159168644
Molecular FormulaC36H68N4O6
Molecular Weight652.96 g/mol
Exact Mass652.51
IUPAC Nametert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate
SMILESCCOC1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CCOC1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/2C18H34N2O3/c2*1-5-22-16-8-6-15(7-9-16)20-12-10-14(11-13-20)19-17(21)23-18(2,3)4/h2*14-16H,5-13H2,1-4H3,(H,19,21)
InChIKeyKLKAHJBRAUTAMJ-UHFFFAOYSA-N
XLogP6.65
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamic acid
CID 66741641
tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
tert-butyl N-(1-cyclopropylazocan-5-yl)carbamate
CID 166867024
tert-butyl N-[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]carbamate
CID 139430473
ethyl 2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidin-1-yl]acetate
CID 126619796
ethyl N-(1-cyclopropylpiperidin-4-yl)carbamate
CID 60709264
tert-butyl N-[1-(4-methoxy-4-methylcyclohexyl)piperidin-4-yl]carbamate
CID 91018778
tert-butyl N-(1-cyclopentylpyrrolidin-3-yl)carbamate
CID 68513412
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]piperazine-1-carboxylate
CID 166675225
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
tert-butyl N-[4-(2-aminoethoxy)cyclohexyl]carbamate
CID 66563857
tert-butyl N-[(3R)-1-cyclopropylpiperidin-3-yl]carbamate
CID 95912362

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate (CID 159168644) is tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate is CCOC1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.CCOC1CCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate?
The InChIKey is KLKAHJBRAUTAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H34N2O3/c2*1-5-22-16-8-6-15(7-9-16)20-12-10-14(11-13-20)19-17(21)23-18(2,3)4/h2*14-16H,5-13H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate has a molecular weight of 652.96 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-ethoxycyclohexyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 159168644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).