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

C13H22FNO5 — CID 167396034

IUPAC2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COCC(F)C(=O)O
InChIInChI=1S/C13H22FNO5/c1-13(2,3)20-12(18)15-6-4-5-9(15)7-19-8-10(14)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10?/m0/s1
InChIKeyAGEPTJNUYPXWCU-RGURZIINSA-N
MW291.32 g/mol
LogP1.83
Rot. Bonds5

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

2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 167396034) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID167396034
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Name2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COCC(F)C(=O)O
InChIInChI=1S/C13H22FNO5/c1-13(2,3)20-12(18)15-6-4-5-9(15)7-19-8-10(14)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10?/m0/s1
InChIKeyAGEPTJNUYPXWCU-RGURZIINSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid (CID 167396034) is 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid is CC(C)(C)OC(=O)N1CCC[C@H]1COCC(F)C(=O)O.
What is the InChIKey of 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is AGEPTJNUYPXWCU-RGURZIINSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-13(2,3)20-12(18)15-6-4-5-9(15)7-19-8-10(14)11(16)17/h9-10H,4-8H2,1-3H3,(H,16,17)/t9-,10?/m0/s1.
What are the key properties of 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid?
2-fluoro-3-[[(2S)-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 2-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 167396034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).