3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

C11H20FNO3 — CID 162750503

IUPAC3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1C[C@H](F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C11H20FNO3/c1-8(2)13-6-9(12)5-10(13)7-16-4-3-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyYBLBTPLMHBAVJQ-ZJUUUORDSA-N
MW233.28 g/mol
LogP1.30
Rot. Bonds6

About 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 162750503) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID162750503
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1C[C@H](F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C11H20FNO3/c1-8(2)13-6-9(12)5-10(13)7-16-4-3-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10+/m1/s1
InChIKeyYBLBTPLMHBAVJQ-ZJUUUORDSA-N
XLogP1.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
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,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid (CID 162750503) is 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is CC(C)N1C[C@H](F)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is YBLBTPLMHBAVJQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H20FNO3/c1-8(2)13-6-9(12)5-10(13)7-16-4-3-11(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 233.28 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4R)-4-fluoro-1-propan-2-ylpyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 162750503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).