3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid

C13H22FNO5 — CID 67406822

IUPAC3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C13H22FNO5/c1-13(2,3)20-12(18)15-7-9(14)6-10(15)8-19-5-4-11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyWXTDHYXWHZEBRO-UWVGGRQHSA-N
MW291.32 g/mol
LogP1.83
Rot. Bonds5

About 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 67406822) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID67406822
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Name3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C13H22FNO5/c1-13(2,3)20-12(18)15-7-9(14)6-10(15)8-19-5-4-11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-/m0/s1
InChIKeyWXTDHYXWHZEBRO-UWVGGRQHSA-N
XLogP1.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid (CID 67406822) is 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is WXTDHYXWHZEBRO-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-13(2,3)20-12(18)15-7-9(14)6-10(15)8-19-5-4-11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 291.32 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 67406822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).