4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide

C9H12F2N2O2 — CID 123761251

IUPAC4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC(F)(F)CC1C(=O)NC
InChIInChI=1S/C9H12F2N2O2/c1-3-7(14)13-5-9(10,11)4-6(13)8(15)12-2/h3,6H,1,4-5H2,2H3,(H,12,15)
InChIKeyFEGDWAJCYCHIOX-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.15
Rot. Bonds2

About 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide

4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 123761251) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
PubChem CID123761251
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CC(F)(F)CC1C(=O)NC
InChIInChI=1S/C9H12F2N2O2/c1-3-7(14)13-5-9(10,11)4-6(13)8(15)12-2/h3,6H,1,4-5H2,2H3,(H,12,15)
InChIKeyFEGDWAJCYCHIOX-UHFFFAOYSA-N
XLogP0.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 21365735
(2S)-1-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 53694262
(2S)-N-propan-2-yl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 58650905
(2S)-N-methyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 89081123
(2S,4S)-4-fluoro-1-formyl-N-prop-2-enylpyrrolidine-2-carboxamide
CID 89383923
(2S)-1-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 90165117
(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 118531971
1-propanoyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 118681767
1-(2-Acetamidopropanoyl)-4,4-difluoropyrrolidine-2-carboxamide
CID 123856708
N,4,4-trifluoro-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 138657657
(2S)-1-[(2S)-2-acetamidopropanoyl]-4,4-difluoropyrrolidine-2-carboxamide;propane
CID 144964598
(E)-4-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-4-oxobut-2-enoyl fluoride
CID 155426067

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The IUPAC name of 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 123761251) is 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The canonical SMILES for 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CC(F)(F)CC1C(=O)NC.
What is the InChIKey of 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
The InChIKey is FEGDWAJCYCHIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-3-7(14)13-5-9(10,11)4-6(13)8(15)12-2/h3,6H,1,4-5H2,2H3,(H,12,15).
What are the key properties of 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide?
4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 218.20 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123761251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).