tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate

C18H33N3O4 — CID 54524982

IUPACtert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H33N3O4/c1-5-24-16(22)14-19-8-6-15(7-9-19)20-10-12-21(13-11-20)17(23)25-18(2,3)4/h15H,5-14H2,1-4H3
InChIKeyYSMNEPVFFSUOPV-UHFFFAOYSA-N
MW355.48 g/mol
LogP1.57
Rot. Bonds4

About tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 54524982) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate
PubChem CID54524982
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Nametert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H33N3O4/c1-5-24-16(22)14-19-8-6-15(7-9-19)20-10-12-21(13-11-20)17(23)25-18(2,3)4/h15H,5-14H2,1-4H3
InChIKeyYSMNEPVFFSUOPV-UHFFFAOYSA-N
XLogP1.57
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate (CID 54524982) is tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate is CCOC(=O)CN1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is YSMNEPVFFSUOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-5-24-16(22)14-19-8-6-15(7-9-19)20-10-12-21(13-11-20)17(23)25-18(2,3)4/h15H,5-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 54524982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).