(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

C11H18F3NO5 — CID 70981214

IUPAC(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO3.C2HF3O2/c1-6(9(11)12)8(13-2)7-4-3-5-10-7;3-2(4,5)1(6)7/h6-8,10H,3-5H2,1-2H3,(H,11,12);(H,6,7)/t6-,7+,8-;/m1./s1
InChIKeyJMEZQAIGTVFOCU-ARIDFIBWSA-N
MW301.26 g/mol
LogP1.11
Rot. Bonds4

About (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid

(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 70981214) has the molecular formula C11H18F3NO5 and a molecular weight of 301.26 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID70981214
Molecular FormulaC11H18F3NO5
Molecular Weight301.26 g/mol
Exact Mass301.11
IUPAC Name(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H17NO3.C2HF3O2/c1-6(9(11)12)8(13-2)7-4-3-5-10-7;3-2(4,5)1(6)7/h6-8,10H,3-5H2,1-2H3,(H,11,12);(H,6,7)/t6-,7+,8-;/m1./s1
InChIKeyJMEZQAIGTVFOCU-ARIDFIBWSA-N
XLogP1.11
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 70981214) is (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JMEZQAIGTVFOCU-ARIDFIBWSA-N. The full InChI is InChI=1S/C9H17NO3.C2HF3O2/c1-6(9(11)12)8(13-2)7-4-3-5-10-7;3-2(4,5)1(6)7/h6-8,10H,3-5H2,1-2H3,(H,11,12);(H,6,7)/t6-,7+,8-;/m1./s1.
What are the key properties of (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid?
(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 301.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70981214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).