methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate

C10H13F2NO4 — CID 178088045

IUPACmethyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N1CC(F)(F)C[C@H]1C
InChIInChI=1S/C10H13F2NO4/c1-6-4-10(11,12)5-13(6)8(15)3-7(14)9(16)17-2/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyGHAPNNJTDMNOIU-ZCFIWIBFSA-N
MW249.21 g/mol
LogP0.37
Rot. Bonds3

About methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate

methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate (PubChem CID 178088045) has the molecular formula C10H13F2NO4 and a molecular weight of 249.21 g/mol. Its IUPAC name is methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate
PubChem CID178088045
Molecular FormulaC10H13F2NO4
Molecular Weight249.21 g/mol
Exact Mass249.08
IUPAC Namemethyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N1CC(F)(F)C[C@H]1C
InChIInChI=1S/C10H13F2NO4/c1-6-4-10(11,12)5-13(6)8(15)3-7(14)9(16)17-2/h6H,3-5H2,1-2H3/t6-/m1/s1
InChIKeyGHAPNNJTDMNOIU-ZCFIWIBFSA-N
XLogP0.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
1-[(2S)-4-tert-butyl-4-methoxy-2-methylpyrrolidin-1-yl]-2,2-dideuteriopropan-1-one
CID 158442458
[2-amino-4-[[5-amino-4-[(2R)-4,4-difluoro-2-methylpyrrolidine-1-carbonyl]-2-methoxyphenoxy]methoxy]-5-methoxyphenyl]-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methanone
CID 89327989
[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 140740932
4-[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129498929
(2S)-4,4-difluoro-1-propanoylpyrrolidine-2-carboxamide
CID 162587125
1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 147076228
4-(2-cyano-4,4-difluoropyrrolidin-1-yl)-4-oxobutanoic acid;ethane
CID 169106255
tert-butyl N-[2-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 171445931
3-chloro-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129496381
tert-butyl (2R)-4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 144633725

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate (CID 178088045) is methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N1CC(F)(F)C[C@H]1C.
What is the InChIKey of methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate?
The InChIKey is GHAPNNJTDMNOIU-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H13F2NO4/c1-6-4-10(11,12)5-13(6)8(15)3-7(14)9(16)17-2/h6H,3-5H2,1-2H3/t6-/m1/s1.
What are the key properties of methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate?
methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate has a molecular weight of 249.21 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]-2,4-dioxobutanoate is sourced from PubChem (CID 178088045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).