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

C12H20F3NO3 — CID 163810489

IUPAC3-[(1R)-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-GXSJLCMTSA-N
MW283.29 g/mol
LogP2.28
Rot. Bonds6

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

3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid (PubChem CID 163810489) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
PubChem CID163810489
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3-[(1R)-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-GXSJLCMTSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid (CID 163810489) is 3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[(1R)-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-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The InChIKey is NMUUNNNKLBVYCG-GXSJLCMTSA-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-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
3-[(1R)-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-[(1R)-2,2,2-trifluoro-1-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid is sourced from PubChem (CID 163810489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).