ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate

C13H25N3O2 — CID 54895081

IUPACethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CCN(C)CC1
InChIInChI=1S/C13H25N3O2/c1-3-18-12(17)13(4-8-15(2)9-5-13)16-10-6-14-7-11-16/h14H,3-11H2,1-2H3
InChIKeyKBYDECPJDKYVAM-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.08
Rot. Bonds3

About ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate

ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate (PubChem CID 54895081) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate
PubChem CID54895081
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nameethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(N2CCNCC2)CCN(C)CC1
InChIInChI=1S/C13H25N3O2/c1-3-18-12(17)13(4-8-15(2)9-5-13)16-10-6-14-7-11-16/h14H,3-11H2,1-2H3
InChIKeyKBYDECPJDKYVAM-UHFFFAOYSA-N
XLogP-0.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate (CID 54895081) is ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate is CCOC(=O)C1(N2CCNCC2)CCN(C)CC1.
What is the InChIKey of ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate?
The InChIKey is KBYDECPJDKYVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-3-18-12(17)13(4-8-15(2)9-5-13)16-10-6-14-7-11-16/h14H,3-11H2,1-2H3.
What are the key properties of ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate?
ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate has a molecular weight of 255.36 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-piperazin-1-ylpiperidine-4-carboxylate is sourced from PubChem (CID 54895081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).