3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid

C19H26FNO4 — CID 119259263

IUPAC3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1ccc(C(C)(C)C(=O)N2CCC(F)(C(=O)O)C2)cc1
InChIInChI=1S/C19H26FNO4/c1-13(2)11-25-15-7-5-14(6-8-15)18(3,4)16(22)21-10-9-19(20,12-21)17(23)24/h5-8,13H,9-12H2,1-4H3,(H,23,24)
InChIKeyQRMKOFIARCSFPZ-UHFFFAOYSA-N
MW351.42 g/mol
LogP3.02
Rot. Bonds6

About 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259263) has the molecular formula C19H26FNO4 and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119259263
Molecular FormulaC19H26FNO4
Molecular Weight351.42 g/mol
Exact Mass351.18
IUPAC Name3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)COc1ccc(C(C)(C)C(=O)N2CCC(F)(C(=O)O)C2)cc1
InChIInChI=1S/C19H26FNO4/c1-13(2)11-25-15-7-5-14(6-8-15)18(3,4)16(22)21-10-9-19(20,12-21)17(23)24/h5-8,13H,9-12H2,1-4H3,(H,23,24)
InChIKeyQRMKOFIARCSFPZ-UHFFFAOYSA-N
XLogP3.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid (CID 119259263) is 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid is CC(C)COc1ccc(C(C)(C)C(=O)N2CCC(F)(C(=O)O)C2)cc1.
What is the InChIKey of 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QRMKOFIARCSFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO4/c1-13(2)11-25-15-7-5-14(6-8-15)18(3,4)16(22)21-10-9-19(20,12-21)17(23)24/h5-8,13H,9-12H2,1-4H3,(H,23,24).
What are the key properties of 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-methyl-2-[4-(2-methylpropoxy)phenyl]propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).