(2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C8H13F3N2O3 — CID 66757061

IUPAC(2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CC[C@@H](C(N)=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-4-2-3-5(8-4)6(7)9;3-2(4,5)1(6)7/h4-5,8H,2-3H2,1H3,(H2,7,9);(H,6,7)/t4-,5-;/m0./s1
InChIKeyRKDNQNHYCMJWRR-FHAQVOQBSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds1

About (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 66757061) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID66757061
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CC[C@@H](C(N)=O)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2O.C2HF3O2/c1-4-2-3-5(8-4)6(7)9;3-2(4,5)1(6)7/h4-5,8H,2-3H2,1H3,(H2,7,9);(H,6,7)/t4-,5-;/m0./s1
InChIKeyRKDNQNHYCMJWRR-FHAQVOQBSA-N
XLogP0.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-pyrrolidin-2-yl-methylketone trifluoroacetic acid salt
CID 14287816
Pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 17931530
(2S)-N-tert-butylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 18648332
Piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 19382392
(2R)-1-[(2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57155013
[(2S,5S)-2-carbamoyl-5-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 66757062
4,4-difluoro-N,N-dimethyl-L-prolinamide trifluoroacetate
CID 67428301
(2S)-4,4-difluoro-N,1-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67428303
(4R)-4-fluoro-N,N-dimethyl-L-prolinamide trifluoroacetate
CID 67428691
(2S,4R)-4-fluoro-N,1-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67428692
(4S)-4-fluoro-N,N-dimethyl-D-prolinamide trifluoroacetate
CID 67428866
(2R,4S)-4-fluoro-N,1-dimethylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67428868

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 66757061) is (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is C[C@H]1CC[C@@H](C(N)=O)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RKDNQNHYCMJWRR-FHAQVOQBSA-N. The full InChI is InChI=1S/C6H12N2O.C2HF3O2/c1-4-2-3-5(8-4)6(7)9;3-2(4,5)1(6)7/h4-5,8H,2-3H2,1H3,(H2,7,9);(H,6,7)/t4-,5-;/m0./s1.
What are the key properties of (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 242.20 g/mol, XLogP of 0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-methylpyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66757061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).