methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate

C16H20F2N2O3 — CID 129421825

IUPACmethyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)[C@H]1CCN(c2c(F)cccc2F)C1=O
InChIInChI=1S/C16H20F2N2O3/c1-10(16(22)23-3)9-19(2)13-7-8-20(15(13)21)14-11(17)5-4-6-12(14)18/h4-6,10,13H,7-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyDGDOMHAGXOHTKQ-GWCFXTLKSA-N
MW326.34 g/mol
LogP1.81
Rot. Bonds5

About methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate

methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate (PubChem CID 129421825) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate
PubChem CID129421825
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Namemethyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C)[C@H]1CCN(c2c(F)cccc2F)C1=O
InChIInChI=1S/C16H20F2N2O3/c1-10(16(22)23-3)9-19(2)13-7-8-20(15(13)21)14-11(17)5-4-6-12(14)18/h4-6,10,13H,7-9H2,1-3H3/t10-,13-/m0/s1
InChIKeyDGDOMHAGXOHTKQ-GWCFXTLKSA-N
XLogP1.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate (CID 129421825) is methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C)[C@H]1CCN(c2c(F)cccc2F)C1=O.
What is the InChIKey of methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate?
The InChIKey is DGDOMHAGXOHTKQ-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-10(16(22)23-3)9-19(2)13-7-8-20(15(13)21)14-11(17)5-4-6-12(14)18/h4-6,10,13H,7-9H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate?
methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate has a molecular weight of 326.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[(3S)-1-(2,6-difluorophenyl)-2-oxopyrrolidin-3-yl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 129421825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).