3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid

C8H13F2NO3 — CID 162751476

IUPAC3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C8H13F2NO3/c9-8(10)3-6(11-5-8)4-14-2-1-7(12)13/h6,11H,1-5H2,(H,12,13)/t6-/m0/s1
InChIKeyMPGQOOVZLUAVKL-LURJTMIESA-N
MW209.19 g/mol
LogP0.47
Rot. Bonds5

About 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 162751476) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID162751476
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C8H13F2NO3/c9-8(10)3-6(11-5-8)4-14-2-1-7(12)13/h6,11H,1-5H2,(H,12,13)/t6-/m0/s1
InChIKeyMPGQOOVZLUAVKL-LURJTMIESA-N
XLogP0.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid (CID 162751476) is 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1CC(F)(F)CN1.
What is the InChIKey of 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is MPGQOOVZLUAVKL-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO3/c9-8(10)3-6(11-5-8)4-14-2-1-7(12)13/h6,11H,1-5H2,(H,12,13)/t6-/m0/s1.
What are the key properties of 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 209.19 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162751476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).