methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate

C17H23F2N3O4 — CID 156842576

IUPACmethyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C)c(C2CC(F)(F)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23F2N3O4/c1-10-9-20-13(14(23)25-5)21-12(10)11-8-17(18,19)6-7-22(11)15(24)26-16(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyIANKLRXLMYLCOA-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.28
Rot. Bonds2

About methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate

methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate (PubChem CID 156842576) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate
PubChem CID156842576
Molecular FormulaC17H23F2N3O4
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Namemethyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C)c(C2CC(F)(F)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H23F2N3O4/c1-10-9-20-13(14(23)25-5)21-12(10)11-8-17(18,19)6-7-22(11)15(24)26-16(2,3)4/h9,11H,6-8H2,1-5H3
InChIKeyIANKLRXLMYLCOA-UHFFFAOYSA-N
XLogP3.28
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate (CID 156842576) is methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate is COC(=O)c1ncc(C)c(C2CC(F)(F)CCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate?
The InChIKey is IANKLRXLMYLCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c1-10-9-20-13(14(23)25-5)21-12(10)11-8-17(18,19)6-7-22(11)15(24)26-16(2,3)4/h9,11H,6-8H2,1-5H3.
What are the key properties of methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate?
methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate has a molecular weight of 371.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 156842576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).