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

C13H19F3N2O4 — CID 169193921

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H19F3N2O4/c1-12(2,3)8(17-11(22)13(14,15)16)9(19)18-6-4-5-7(18)10(20)21/h7-8H,4-6H2,1-3H3,(H,17,22)(H,20,21)/t7-,8+/m0/s1
InChIKeyYSIVTAPXZXZKCS-JGVFFNPUSA-N
MW324.30 g/mol
LogP1.16
Rot. Bonds3

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

(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 169193921) has the molecular formula C13H19F3N2O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID169193921
Molecular FormulaC13H19F3N2O4
Molecular Weight324.30 g/mol
Exact Mass324.13
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H19F3N2O4/c1-12(2,3)8(17-11(22)13(14,15)16)9(19)18-6-4-5-7(18)10(20)21/h7-8H,4-6H2,1-3H3,(H,17,22)(H,20,21)/t7-,8+/m0/s1
InChIKeyYSIVTAPXZXZKCS-JGVFFNPUSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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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)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137826
(2S,3R)-1-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 170165386
(2S,3R)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 169193487
(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
1-(2-acetamido-3,3-dimethylbutanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 59540150
(2S)-1-[(2S)-2-[(2-chloro-4-hydroxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538731
1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2S)-1-[(2S)-2-[(3-methoxy-2-methylbenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 68538651

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 169193921) is (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YSIVTAPXZXZKCS-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H19F3N2O4/c1-12(2,3)8(17-11(22)13(14,15)16)9(19)18-6-4-5-7(18)10(20)21/h7-8H,4-6H2,1-3H3,(H,17,22)(H,20,21)/t7-,8+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 169193921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).