3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid

C12H22FNO3 — CID 170367865

IUPAC3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid
SMILESCCC(C)N1C[C@@H](F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C12H22FNO3/c1-3-9(2)14-7-10(13)6-11(14)8-17-5-4-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyZPXGMGRCKBPKEM-DVRYWGNFSA-N
MW247.31 g/mol
LogP1.69
Rot. Bonds7

About 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 170367865) has the molecular formula C12H22FNO3 and a molecular weight of 247.31 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID170367865
Molecular FormulaC12H22FNO3
Molecular Weight247.31 g/mol
Exact Mass247.16
IUPAC Name3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid
SMILESCCC(C)N1C[C@@H](F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C12H22FNO3/c1-3-9(2)14-7-10(13)6-11(14)8-17-5-4-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)/t9?,10-,11-/m0/s1
InChIKeyZPXGMGRCKBPKEM-DVRYWGNFSA-N
XLogP1.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 51.69
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,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid (CID 170367865) is 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid is CCC(C)N1C[C@@H](F)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is ZPXGMGRCKBPKEM-DVRYWGNFSA-N. The full InChI is InChI=1S/C12H22FNO3/c1-3-9(2)14-7-10(13)6-11(14)8-17-5-4-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)/t9?,10-,11-/m0/s1.
What are the key properties of 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 247.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-butan-2-yl-4-fluoropyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 170367865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).