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

C22H39NO5 — CID 21061071

IUPACtert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H39NO5/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/h17-18H,6-16H2,1-5H3
InChIKeyRCWCQKOYCJUYFU-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.55
Rot. Bonds6

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

tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 21061071) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID21061071
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Nametert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C)OCC1(C2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H39NO5/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/h17-18H,6-16H2,1-5H3
InChIKeyRCWCQKOYCJUYFU-UHFFFAOYSA-N
XLogP4.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate (CID 21061071) is tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyclohexyl-4-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate is 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?
The InChIKey is RCWCQKOYCJUYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO5/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/h17-18H,6-16H2,1-5H3.
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-[(1-ethoxy-1-oxopropan-2-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 21061071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).