(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid

C8H10F3NO4 — CID 93310397

IUPAC(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@H](C(=O)O)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO4/c1-16-4-2-5(6(13)14)12(3-4)7(15)8(9,10)11/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1
InChIKeyQSSWOWJDWWNZFU-CRCLSJGQSA-N
MW241.16 g/mol
LogP0.25
Rot. Bonds2

About (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid

(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 93310397) has the molecular formula C8H10F3NO4 and a molecular weight of 241.16 g/mol. Its IUPAC name is (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
PubChem CID93310397
Molecular FormulaC8H10F3NO4
Molecular Weight241.16 g/mol
Exact Mass241.06
IUPAC Name(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid
SMILESCO[C@H]1C[C@H](C(=O)O)N(C(=O)C(F)(F)F)C1
InChIInChI=1S/C8H10F3NO4/c1-16-4-2-5(6(13)14)12(3-4)7(15)8(9,10)11/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1
InChIKeyQSSWOWJDWWNZFU-CRCLSJGQSA-N
XLogP0.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid (CID 93310397) is (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid is CO[C@H]1C[C@H](C(=O)O)N(C(=O)C(F)(F)F)C1.
What is the InChIKey of (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QSSWOWJDWWNZFU-CRCLSJGQSA-N. The full InChI is InChI=1S/C8H10F3NO4/c1-16-4-2-5(6(13)14)12(3-4)7(15)8(9,10)11/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m0/s1.
What are the key properties of (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid?
(2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 241.16 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-methoxy-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 93310397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).