methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate

C12H17N3O3 — CID 103772180

IUPACmethyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(CO)CC2)cn1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)10-6-14-11(7-13-10)15-4-2-9(8-16)3-5-15/h6-7,9,16H,2-5,8H2,1H3
InChIKeyZTAIVOOQENDHHE-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.47
Rot. Bonds3

About methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate

methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate (PubChem CID 103772180) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate
PubChem CID103772180
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCC(CO)CC2)cn1
InChIInChI=1S/C12H17N3O3/c1-18-12(17)10-6-14-11(7-13-10)15-4-2-9(8-16)3-5-15/h6-7,9,16H,2-5,8H2,1H3
InChIKeyZTAIVOOQENDHHE-UHFFFAOYSA-N
XLogP0.47
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate (CID 103772180) is methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCC(CO)CC2)cn1.
What is the InChIKey of methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is ZTAIVOOQENDHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-12(17)10-6-14-11(7-13-10)15-4-2-9(8-16)3-5-15/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate?
methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 251.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 103772180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).