pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate

C12H17N3O2 — CID 515594

IUPACpyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccn2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-6-8-15(9-7-14)12(16)17-10-11-4-2-3-5-13-11/h2-5H,6-10H2,1H3
InChIKeyIMCMWOSCNMXZHQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.97
Rot. Bonds2

About pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate

pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate (PubChem CID 515594) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate
PubChem CID515594
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namepyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OCc2ccccn2)CC1
InChIInChI=1S/C12H17N3O2/c1-14-6-8-15(9-7-14)12(16)17-10-11-4-2-3-5-13-11/h2-5H,6-10H2,1H3
InChIKeyIMCMWOSCNMXZHQ-UHFFFAOYSA-N
XLogP0.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate (CID 515594) is pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OCc2ccccn2)CC1.
What is the InChIKey of pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate?
The InChIKey is IMCMWOSCNMXZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-6-8-15(9-7-14)12(16)17-10-11-4-2-3-5-13-11/h2-5H,6-10H2,1H3.
What are the key properties of pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate?
pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 515594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).