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

C18H27ClN4O4 — CID 135388516

IUPACmethyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C18H27ClN4O4/c1-17(2,3)27-16(25)21-11-18(4)6-8-23(9-7-18)12-10-20-13(14(19)22-12)15(24)26-5/h10H,6-9,11H2,1-5H3,(H,21,25)
InChIKeyVTVATXLDNHEZDU-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.05
Rot. Bonds4

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

methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate (PubChem CID 135388516) has the molecular formula C18H27ClN4O4 and a molecular weight of 398.89 g/mol. Its IUPAC name is methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate
PubChem CID135388516
Molecular FormulaC18H27ClN4O4
Molecular Weight398.89 g/mol
Exact Mass398.17
IUPAC Namemethyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)nc1Cl
InChIInChI=1S/C18H27ClN4O4/c1-17(2,3)27-16(25)21-11-18(4)6-8-23(9-7-18)12-10-20-13(14(19)22-12)15(24)26-5/h10H,6-9,11H2,1-5H3,(H,21,25)
InChIKeyVTVATXLDNHEZDU-UHFFFAOYSA-N
XLogP3.05
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.05
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]methyl]piperidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate (CID 135388516) is methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate is COC(=O)c1ncc(N2CCC(C)(CNC(=O)OC(C)(C)C)CC2)nc1Cl.
What is the InChIKey of methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is VTVATXLDNHEZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O4/c1-17(2,3)27-16(25)21-11-18(4)6-8-23(9-7-18)12-10-20-13(14(19)22-12)15(24)26-5/h10H,6-9,11H2,1-5H3,(H,21,25).
What are the key properties of methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate?
methyl 3-chloro-5-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 3.05, 4 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]methyl]piperidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 135388516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).