2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid

C12H17F3N2O4 — CID 122513389

IUPAC2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)C(=O)N1CCC(C(=O)O)C1(C)C)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-6(12(13,14)15)16-8(18)9(19)17-5-4-7(10(20)21)11(17,2)3/h6-7H,4-5H2,1-3H3,(H,16,18)(H,20,21)/t6-,7?/m1/s1
InChIKeyYFYYHWSNMITQSQ-ULUSZKPHSA-N
MW310.27 g/mol
LogP0.77
Rot. Bonds2

About 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid

2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 122513389) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID122513389
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](NC(=O)C(=O)N1CCC(C(=O)O)C1(C)C)C(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-6(12(13,14)15)16-8(18)9(19)17-5-4-7(10(20)21)11(17,2)3/h6-7H,4-5H2,1-3H3,(H,16,18)(H,20,21)/t6-,7?/m1/s1
InChIKeyYFYYHWSNMITQSQ-ULUSZKPHSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid (CID 122513389) is 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid is C[C@@H](NC(=O)C(=O)N1CCC(C(=O)O)C1(C)C)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YFYYHWSNMITQSQ-ULUSZKPHSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-6(12(13,14)15)16-8(18)9(19)17-5-4-7(10(20)21)11(17,2)3/h6-7H,4-5H2,1-3H3,(H,16,18)(H,20,21)/t6-,7?/m1/s1.
What are the key properties of 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 310.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122513389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).