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

C11H15F3N2O4 — CID 122513387

IUPAC(2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCN1C(=O)C(=O)N[C@H](C)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-5-7(10(19)20)3-4-16(5)9(18)8(17)15-6(2)11(12,13)14/h5-7H,3-4H2,1-2H3,(H,15,17)(H,19,20)/t5-,6+,7-/m0/s1
InChIKeyZGKVYURDISKRCP-XVMARJQXSA-N
MW296.25 g/mol
LogP0.38
Rot. Bonds2

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

(2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 122513387) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID122513387
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name(2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCN1C(=O)C(=O)N[C@H](C)C(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-5-7(10(19)20)3-4-16(5)9(18)8(17)15-6(2)11(12,13)14/h5-7H,3-4H2,1-2H3,(H,15,17)(H,19,20)/t5-,6+,7-/m0/s1
InChIKeyZGKVYURDISKRCP-XVMARJQXSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.38
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 (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid (CID 122513387) is (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid is C[C@H]1[C@@H](C(=O)O)CCN1C(=O)C(=O)N[C@H](C)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZGKVYURDISKRCP-XVMARJQXSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-5-7(10(19)20)3-4-16(5)9(18)8(17)15-6(2)11(12,13)14/h5-7H,3-4H2,1-2H3,(H,15,17)(H,19,20)/t5-,6+,7-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.25 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122513387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).