methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate

C17H22F2N2O5 — CID 137450693

IUPACmethyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c1=O
InChIInChI=1S/C17H22F2N2O5/c1-16(2,3)26-15(24)20-9-7-12(17(18,19)10-20)21-8-5-6-11(13(21)22)14(23)25-4/h5-6,8,12H,7,9-10H2,1-4H3
InChIKeyIZVUEHORRZQMDW-UHFFFAOYSA-N
MW372.37 g/mol
LogP2.45
Rot. Bonds2

About methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate

methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate (PubChem CID 137450693) has the molecular formula C17H22F2N2O5 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
PubChem CID137450693
Molecular FormulaC17H22F2N2O5
Molecular Weight372.37 g/mol
Exact Mass372.15
IUPAC Namemethyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c1=O
InChIInChI=1S/C17H22F2N2O5/c1-16(2,3)26-15(24)20-9-7-12(17(18,19)10-20)21-8-5-6-11(13(21)22)14(23)25-4/h5-6,8,12H,7,9-10H2,1-4H3
InChIKeyIZVUEHORRZQMDW-UHFFFAOYSA-N
XLogP2.45
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-(3,3-difluoro-1-methylpiperidin-4-yl)-2-oxopyridine-3-carboxylate
CID 137450691
tert-butyl 4-(3-bromo-4-methoxycarbonylphenyl)-3,3-difluoropiperidine-1-carboxylate
CID 166078048
tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 162725814
tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 53484598
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
methyl 1-cyclobutyl-2-oxopyridine-3-carboxylate
CID 139390457
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
methyl 1-[(1R,2R)-2-methoxycyclopentyl]-2-oxopyridine-3-carboxylate
CID 137457337
tert-butyl 3,3-difluoro-4-[4-(2-fluoro-4-hydroxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 164720240
tert-butyl 3,3-difluoro-4-(1-phenylethylamino)piperidine-1-carboxylate
CID 145134217
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate (CID 137450693) is methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c1=O.
What is the InChIKey of methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate?
The InChIKey is IZVUEHORRZQMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O5/c1-16(2,3)26-15(24)20-9-7-12(17(18,19)10-20)21-8-5-6-11(13(21)22)14(23)25-4/h5-6,8,12H,7,9-10H2,1-4H3.
What are the key properties of methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate?
methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate has a molecular weight of 372.37 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 137450693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).