3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid

C12H20F3NO3 — CID 163810490

IUPAC3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
SMILESCC(C)N1CCC[C@H]1[C@H](OCCC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-8(2)16-6-3-4-9(16)11(12(13,14)15)19-7-5-10(17)18/h8-9,11H,3-7H2,1-2H3,(H,17,18)/t9-,11-/m0/s1
InChIKeyNMUUNNNKLBVYCG-ONGXEEELSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds6

About 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid

3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid (PubChem CID 163810490) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
PubChem CID163810490
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
SMILESCC(C)N1CCC[C@H]1[C@H](OCCC(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-8(2)16-6-3-4-9(16)11(12(13,14)15)19-7-5-10(17)18/h8-9,11H,3-7H2,1-2H3,(H,17,18)/t9-,11-/m0/s1
InChIKeyNMUUNNNKLBVYCG-ONGXEEELSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 58778418
methyl 3-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]propanoate
CID 58778674
methyl 2-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]propanoate
CID 162750253
3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750503
2-fluoro-3-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750789
3-[[(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
CID 162750967
3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
CID 163810489
3-[[(2S,4S)-1-ethyl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 164148837
3-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]propanoic acid
CID 169177287
2,2,2-trifluoroethyl (2S,3S)-3-hydroxy-1-propan-2-ylpyrrolidine-2-carboxylate
CID 169177483
3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propylpyrrolidin-2-yl]ethoxy]propanoic acid
CID 169177503
3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
CID 169177515

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid (CID 163810490) is 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid is CC(C)N1CCC[C@H]1[C@H](OCCC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The InChIKey is NMUUNNNKLBVYCG-ONGXEEELSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-8(2)16-6-3-4-9(16)11(12(13,14)15)19-7-5-10(17)18/h8-9,11H,3-7H2,1-2H3,(H,17,18)/t9-,11-/m0/s1.
What are the key properties of 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid is sourced from PubChem (CID 163810490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).