ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate

C21H24F2N2O4 — CID 144880751

IUPACethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(=O)n(Cc2ccc(CN3CCCC3=O)c(F)c2F)c1
InChIInChI=1S/C19H18F2N2O4.C2H6/c1-27-19(26)14-6-7-16(25)23(11-14)10-13-5-4-12(17(20)18(13)21)9-22-8-2-3-15(22)24;1-2/h4-7,11H,2-3,8-10H2,1H3;1-2H3
InChIKeyOORMNQIDPUKCPL-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.11
Rot. Bonds5

About ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate

ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate (PubChem CID 144880751) has the molecular formula C21H24F2N2O4 and a molecular weight of 406.43 g/mol. Its IUPAC name is ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
PubChem CID144880751
Molecular FormulaC21H24F2N2O4
Molecular Weight406.43 g/mol
Exact Mass406.17
IUPAC Nameethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
SMILESCC.COC(=O)c1ccc(=O)n(Cc2ccc(CN3CCCC3=O)c(F)c2F)c1
InChIInChI=1S/C19H18F2N2O4.C2H6/c1-27-19(26)14-6-7-16(25)23(11-14)10-13-5-4-12(17(20)18(13)21)9-22-8-2-3-15(22)24;1-2/h4-7,11H,2-3,8-10H2,1H3;1-2H3
InChIKeyOORMNQIDPUKCPL-UHFFFAOYSA-N
XLogP3.11
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[[2,3-difluoro-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 118213206
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-one;methyl acetate
CID 171519932
methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
CID 17468293
methyl 4-[2-[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethyl]-3-methyl-5-oxocyclohepta-1,6-diene-1-carboxylate
CID 123356061
methyl 4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 9068811
1-[(2-fluoro-4-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 102877143
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
methyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 43041430
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 1-(2-hydroxypropyl)-6-oxopyridine-3-carboxylate
CID 78018913
methyl 1-[2-(tert-butylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylate
CID 24609543

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate (CID 144880751) is ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate is CC.COC(=O)c1ccc(=O)n(Cc2ccc(CN3CCCC3=O)c(F)c2F)c1.
What is the InChIKey of ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is OORMNQIDPUKCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4.C2H6/c1-27-19(26)14-6-7-16(25)23(11-14)10-13-5-4-12(17(20)18(13)21)9-22-8-2-3-15(22)24;1-2/h4-7,11H,2-3,8-10H2,1H3;1-2H3.
What are the key properties of ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate?
ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-[[2,3-difluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 144880751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).