(2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C9H13F5N2O3 — CID 67428301

IUPAC(2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CC(F)(F)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12F2N2O.C2HF3O2/c1-11(2)6(12)5-3-7(8,9)4-10-5;3-2(4,5)1(6)7/h5,10H,3-4H2,1-2H3;(H,6,7)/t5-;/m0./s1
InChIKeyTXBZGOOKUFRENR-JEDNCBNOSA-N
MW292.20 g/mol
LogP0.71
Rot. Bonds1

About (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67428301) has the molecular formula C9H13F5N2O3 and a molecular weight of 292.20 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67428301
Molecular FormulaC9H13F5N2O3
Molecular Weight292.20 g/mol
Exact Mass292.08
IUPAC Name(2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1CC(F)(F)CN1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12F2N2O.C2HF3O2/c1-11(2)6(12)5-3-7(8,9)4-10-5;3-2(4,5)1(6)7/h5,10H,3-4H2,1-2H3;(H,6,7)/t5-;/m0./s1
InChIKeyTXBZGOOKUFRENR-JEDNCBNOSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid
CID 127047732
(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 127047985
(r)-2-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 129850121
(s)-2-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 129850128
2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}acetic acid
CID 14777719
Glycine, N-methyl-N-L-prolyl-
CID 61158017
Methyl-l-prolylglycine
CID 118104156
Pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 17931530
2-Carbamoyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 18454670
(2S)-N-tert-butylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 18648332
2-Carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
CID 21090410
1-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 21365735

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67428301) is (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H]1CC(F)(F)CN1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TXBZGOOKUFRENR-JEDNCBNOSA-N. The full InChI is InChI=1S/C7H12F2N2O.C2HF3O2/c1-11(2)6(12)5-3-7(8,9)4-10-5;3-2(4,5)1(6)7/h5,10H,3-4H2,1-2H3;(H,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 292.20 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-N,N-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67428301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).