(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid

C15H23F3N2O4 — CID 169193487

IUPAC(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C15H23F3N2O4/c1-5-8-6-7-20(9(8)12(22)23)11(21)10(14(2,3)4)19-13(24)15(16,17)18/h8-10H,5-7H2,1-4H3,(H,19,24)(H,22,23)/t8-,9+,10-/m1/s1
InChIKeyMVEPXXNJPXRYIB-KXUCPTDWSA-N
MW352.35 g/mol
LogP1.79
Rot. Bonds4

About (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid

(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid (PubChem CID 169193487) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
PubChem CID169193487
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Name(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
SMILESCC[C@@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C15H23F3N2O4/c1-5-8-6-7-20(9(8)12(22)23)11(21)10(14(2,3)4)19-13(24)15(16,17)18/h8-10H,5-7H2,1-4H3,(H,19,24)(H,22,23)/t8-,9+,10-/m1/s1
InChIKeyMVEPXXNJPXRYIB-KXUCPTDWSA-N
XLogP1.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193490
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386
[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 131996811
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
(1S,2S,6R,7R,8R,10S)-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxylic acid
CID 166466600
(2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 171502484
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
tert-butyl (2S,3S)-1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-3-propylpyrrolidine-2-carboxylate
CID 144562783
(8S)-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxylic acid
CID 170166141
(1R,2S,3S,6R,7S)-4-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-2,6-dimethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylic acid
CID 167425123

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid (CID 169193487) is (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid is CC[C@@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is MVEPXXNJPXRYIB-KXUCPTDWSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c1-5-8-6-7-20(9(8)12(22)23)11(21)10(14(2,3)4)19-13(24)15(16,17)18/h8-10H,5-7H2,1-4H3,(H,19,24)(H,22,23)/t8-,9+,10-/m1/s1.
What are the key properties of (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid?
(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 352.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169193487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).