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

C14H21F3N2O5 — CID 170165386

IUPAC(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C14H21F3N2O5/c1-13(2,3)9(18-12(23)14(15,16)17)10(20)19-6-5-7(24-4)8(19)11(21)22/h7-9H,5-6H2,1-4H3,(H,18,23)(H,21,22)/t7-,8+,9?/m1/s1
InChIKeyAEWUEDOXLOOVOW-WGTSGOJVSA-N
MW354.33 g/mol
LogP0.78
Rot. Bonds4

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

(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid (PubChem CID 170165386) has the molecular formula C14H21F3N2O5 and a molecular weight of 354.33 g/mol. Its IUPAC name is (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
PubChem CID170165386
Molecular FormulaC14H21F3N2O5
Molecular Weight354.33 g/mol
Exact Mass354.14
IUPAC Name(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C14H21F3N2O5/c1-13(2,3)9(18-12(23)14(15,16)17)10(20)19-6-5-7(24-4)8(19)11(21)22/h7-9H,5-6H2,1-4H3,(H,18,23)(H,21,22)/t7-,8+,9?/m1/s1
InChIKeyAEWUEDOXLOOVOW-WGTSGOJVSA-N
XLogP0.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(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
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
(2S,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
(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
(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
(1S,2R,3S,6R,7S,9R)-4-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxylic acid
CID 166466319
(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
[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 131996811
1-acetyl-3-methoxypiperidine-2-carboxylic acid
CID 167730306

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid (CID 170165386) is (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid is CO[C@@H]1CCN(C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is AEWUEDOXLOOVOW-WGTSGOJVSA-N. The full InChI is InChI=1S/C14H21F3N2O5/c1-13(2,3)9(18-12(23)14(15,16)17)10(20)19-6-5-7(24-4)8(19)11(21)22/h7-9H,5-6H2,1-4H3,(H,18,23)(H,21,22)/t7-,8+,9?/m1/s1.
What are the key properties of (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid?
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 354.33 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 170165386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).