(2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C9H14F3NO5 — CID 129315134

IUPAC(2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CN[C@H](C(=O)O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O2/c1-4-5(11-2)3-8-6(4)7(9)10;3-2(4,5)1(6)7/h4-6,8H,3H2,1-2H3,(H,9,10);(H,6,7)/t4-,5+,6-;/m0./s1
InChIKeyQOTREARGLNKUGH-YAFCINRGSA-N
MW273.21 g/mol
LogP0.33
Rot. Bonds2

About (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 129315134) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID129315134
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name(2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CN[C@H](C(=O)O)[C@H]1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O2/c1-4-5(11-2)3-8-6(4)7(9)10;3-2(4,5)1(6)7/h4-6,8H,3H2,1-2H3,(H,9,10);(H,6,7)/t4-,5+,6-;/m0./s1
InChIKeyQOTREARGLNKUGH-YAFCINRGSA-N
XLogP0.33
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 129315134) is (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CO[C@@H]1CN[C@H](C(=O)O)[C@H]1C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is QOTREARGLNKUGH-YAFCINRGSA-N. The full InChI is InChI=1S/C7H13NO3.C2HF3O2/c1-4-5(11-2)3-8-6(4)7(9)10;3-2(4,5)1(6)7/h4-6,8H,3H2,1-2H3,(H,9,10);(H,6,7)/t4-,5+,6-;/m0./s1.
What are the key properties of (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 273.21 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129315134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).