(2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid

C8H10F3NO4 — CID 69333341

IUPAC(2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid
SMILESCC1(OC(=O)C(F)(F)F)CC[C@@H](C(=O)O)N1
InChIInChI=1S/C8H10F3NO4/c1-7(16-6(15)8(9,10)11)3-2-4(12-7)5(13)14/h4,12H,2-3H2,1H3,(H,13,14)/t4-,7?/m0/s1
InChIKeyBMWGGEYQZRKICH-LRYVRFSDSA-N
MW241.16 g/mol
LogP0.64
Rot. Bonds2

About (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid

(2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid (PubChem CID 69333341) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid
PubChem CID69333341
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name(2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid
SMILESCC1(OC(=O)C(F)(F)F)CC[C@@H](C(=O)O)N1
InChIInChI=1S/C8H10F3NO4/c1-7(16-6(15)8(9,10)11)3-2-4(12-7)5(13)14/h4,12H,2-3H2,1H3,(H,13,14)/t4-,7?/m0/s1
InChIKeyBMWGGEYQZRKICH-LRYVRFSDSA-N
XLogP0.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid (CID 69333341) is (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid is CC1(OC(=O)C(F)(F)F)CC[C@@H](C(=O)O)N1.
What is the InChIKey of (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is BMWGGEYQZRKICH-LRYVRFSDSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-7(16-6(15)8(9,10)11)3-2-4(12-7)5(13)14/h4,12H,2-3H2,1H3,(H,13,14)/t4-,7?/m0/s1.
What are the key properties of (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid?
(2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 241.16 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69333341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).