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

C16H25F3N2O4 — CID 169193490

IUPAC1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1C(=O)O
InChIInChI=1S/C16H25F3N2O4/c1-8(2)9-6-7-21(10(9)13(23)24)12(22)11(15(3,4)5)20-14(25)16(17,18)19/h8-11H,6-7H2,1-5H3,(H,20,25)(H,23,24)/t9?,10?,11-/m1/s1
InChIKeyOBXRNKQZDKEMIE-VQXHTEKXSA-N
MW366.38 g/mol
LogP2.04
Rot. Bonds4

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

1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 169193490) has the molecular formula C16H25F3N2O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID169193490
Molecular FormulaC16H25F3N2O4
Molecular Weight366.38 g/mol
Exact Mass366.18
IUPAC Name1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1C(=O)O
InChIInChI=1S/C16H25F3N2O4/c1-8(2)9-6-7-21(10(9)13(23)24)12(22)11(15(3,4)5)20-14(25)16(17,18)19/h8-11H,6-7H2,1-5H3,(H,20,25)(H,23,24)/t9?,10?,11-/m1/s1
InChIKeyOBXRNKQZDKEMIE-VQXHTEKXSA-N
XLogP2.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386
(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)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 169193921
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193302
(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-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 174284805
(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,3R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 170165765
N-(3-amino-2,3-dioxopropyl)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143315628
(2S,3R)-N-(1-amino-1,2-dioxoheptan-3-yl)-1-[2-(carbamoylamino)-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143359672
(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 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid (CID 169193490) is 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)C1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C1C(=O)O.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is OBXRNKQZDKEMIE-VQXHTEKXSA-N. The full InChI is InChI=1S/C16H25F3N2O4/c1-8(2)9-6-7-21(10(9)13(23)24)12(22)11(15(3,4)5)20-14(25)16(17,18)19/h8-11H,6-7H2,1-5H3,(H,20,25)(H,23,24)/t9?,10?,11-/m1/s1.
What are the key properties of 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid?
1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169193490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).