tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate

C16H25N3O2 — CID 66869311

IUPACtert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
SMILESCN1CCN(c2cncc(CC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)10-13-9-14(12-17-11-13)19-7-5-18(4)6-8-19/h9,11-12H,5-8,10H2,1-4H3
InChIKeyPRNCVKXQAZMJAD-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate

tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate (PubChem CID 66869311) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
PubChem CID66869311
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
SMILESCN1CCN(c2cncc(CC(=O)OC(C)(C)C)c2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)10-13-9-14(12-17-11-13)19-7-5-18(4)6-8-19/h9,11-12H,5-8,10H2,1-4H3
InChIKeyPRNCVKXQAZMJAD-UHFFFAOYSA-N
XLogP1.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate 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 tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate (CID 66869311) is tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate is CN1CCN(c2cncc(CC(=O)OC(C)(C)C)c2)CC1.
What is the InChIKey of tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate?
The InChIKey is PRNCVKXQAZMJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)10-13-9-14(12-17-11-13)19-7-5-18(4)6-8-19/h9,11-12H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate?
tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate has a molecular weight of 291.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 66869311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).