2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid

C13H21FO5 — CID 175787214

IUPAC2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1COC(CF)C1C(C)(C)C(=O)O
InChIInChI=1S/C13H21FO5/c1-12(2,10(15)16)7-6-19-8(5-14)9(7)13(3,4)11(17)18/h7-9H,5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyNPVNWRAHFBRFOB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.81
Rot. Bonds5

About 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid

2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid (PubChem CID 175787214) has the molecular formula C13H21FO5 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid
PubChem CID175787214
Molecular FormulaC13H21FO5
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1COC(CF)C1C(C)(C)C(=O)O
InChIInChI=1S/C13H21FO5/c1-12(2,10(15)16)7-6-19-8(5-14)9(7)13(3,4)11(17)18/h7-9H,5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyNPVNWRAHFBRFOB-UHFFFAOYSA-N
XLogP1.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid (CID 175787214) is 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1COC(CF)C1C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid?
The InChIKey is NPVNWRAHFBRFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO5/c1-12(2,10(15)16)7-6-19-8(5-14)9(7)13(3,4)11(17)18/h7-9H,5-6H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid?
2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid has a molecular weight of 276.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxypropan-2-yl)-5-(fluoromethyl)oxolan-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 175787214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).