ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate

C20H36N4O4 — CID 45216010

IUPACethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCCC(N3CCN(C(=O)OCC)CC3)C2)CC1
InChIInChI=1S/C20H36N4O4/c1-3-27-19(25)22-10-7-17(8-11-22)24-9-5-6-18(16-24)21-12-14-23(15-13-21)20(26)28-4-2/h17-18H,3-16H2,1-2H3
InChIKeyKPNIPIYLZSPUNF-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.85
Rot. Bonds4

About ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45216010) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45216010
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Nameethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCCC(N3CCN(C(=O)OCC)CC3)C2)CC1
InChIInChI=1S/C20H36N4O4/c1-3-27-19(25)22-10-7-17(8-11-22)24-9-5-6-18(16-24)21-12-14-23(15-13-21)20(26)28-4-2/h17-18H,3-16H2,1-2H3
InChIKeyKPNIPIYLZSPUNF-UHFFFAOYSA-N
XLogP1.85
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate (CID 45216010) is ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCC(N2CCCC(N3CCN(C(=O)OCC)CC3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is KPNIPIYLZSPUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4/c1-3-27-19(25)22-10-7-17(8-11-22)24-9-5-6-18(16-24)21-12-14-23(15-13-21)20(26)28-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(1-ethoxycarbonylpiperidin-4-yl)piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45216010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).