methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate

C17H25ClN4O4 — CID 135388622

IUPACmethyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C17H25ClN4O4/c1-16(2,3)26-15(24)21-17(4)6-8-22(9-7-17)11-10-19-12(13(18)20-11)14(23)25-5/h10H,6-9H2,1-5H3,(H,21,24)
InChIKeyXIJHHJDIXILXCJ-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.80
Rot. Bonds3

About methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate

methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate (PubChem CID 135388622) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
PubChem CID135388622
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Namemethyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C17H25ClN4O4/c1-16(2,3)26-15(24)21-17(4)6-8-22(9-7-17)11-10-19-12(13(18)20-11)14(23)25-5/h10H,6-9H2,1-5H3,(H,21,24)
InChIKeyXIJHHJDIXILXCJ-UHFFFAOYSA-N
XLogP2.80
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate (CID 135388622) is methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate is COC(=O)c1ncc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is XIJHHJDIXILXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-16(2,3)26-15(24)21-17(4)6-8-22(9-7-17)11-10-19-12(13(18)20-11)14(23)25-5/h10H,6-9H2,1-5H3,(H,21,24).
What are the key properties of methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate?
methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 135388622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).