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

C14H24F3NO3 — CID 174164517

IUPAC3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
SMILESCCCC(C)N1CCC[C@H]1[C@H](OCCC(=O)O)C(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-3-5-10(2)18-8-4-6-11(18)13(14(15,16)17)21-9-7-12(19)20/h10-11,13H,3-9H2,1-2H3,(H,19,20)/t10?,11-,13-/m0/s1
InChIKeyMQPZXBBHLAUYTI-KUNJKIHDSA-N
MW311.34 g/mol
LogP3.06
Rot. Bonds8

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

3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid (PubChem CID 174164517) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
PubChem CID174164517
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid
SMILESCCCC(C)N1CCC[C@H]1[C@H](OCCC(=O)O)C(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-3-5-10(2)18-8-4-6-11(18)13(14(15,16)17)21-9-7-12(19)20/h10-11,13H,3-9H2,1-2H3,(H,19,20)/t10?,11-,13-/m0/s1
InChIKeyMQPZXBBHLAUYTI-KUNJKIHDSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid (CID 174164517) is 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid is CCCC(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-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
The InChIKey is MQPZXBBHLAUYTI-KUNJKIHDSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-3-5-10(2)18-8-4-6-11(18)13(14(15,16)17)21-9-7-12(19)20/h10-11,13H,3-9H2,1-2H3,(H,19,20)/t10?,11-,13-/m0/s1.
What are the key properties of 3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid?
3-[(1S)-2,2,2-trifluoro-1-[(2S)-1-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.06, 8 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-pentan-2-ylpyrrolidin-2-yl]ethoxy]propanoic acid is sourced from PubChem (CID 174164517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).