[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate

C17H27N3O3 — CID 175451567

IUPAC[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate
SMILESCOC(C)c1ccc(OC(=O)N2CCNCC2)c(C(C)(C)C)n1
InChIInChI=1S/C17H27N3O3/c1-12(22-5)13-6-7-14(15(19-13)17(2,3)4)23-16(21)20-10-8-18-9-11-20/h6-7,12,18H,8-11H2,1-5H3
InChIKeyGHNXJBGKWTUHGD-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.49
Rot. Bonds3

About [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate

[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate (PubChem CID 175451567) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate
PubChem CID175451567
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate
SMILESCOC(C)c1ccc(OC(=O)N2CCNCC2)c(C(C)(C)C)n1
InChIInChI=1S/C17H27N3O3/c1-12(22-5)13-6-7-14(15(19-13)17(2,3)4)23-16(21)20-10-8-18-9-11-20/h6-7,12,18H,8-11H2,1-5H3
InChIKeyGHNXJBGKWTUHGD-UHFFFAOYSA-N
XLogP2.49
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate?
The IUPAC name of [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate (CID 175451567) is [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate.
What is the SMILES notation for [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate?
The canonical SMILES for [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate is COC(C)c1ccc(OC(=O)N2CCNCC2)c(C(C)(C)C)n1.
What is the InChIKey of [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate?
The InChIKey is GHNXJBGKWTUHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-12(22-5)13-6-7-14(15(19-13)17(2,3)4)23-16(21)20-10-8-18-9-11-20/h6-7,12,18H,8-11H2,1-5H3.
What are the key properties of [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate?
[2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(1-methoxyethyl)-3-pyridinyl] piperazine-1-carboxylate is sourced from PubChem (CID 175451567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).