2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C24H27FN2O5 — CID 19709472

IUPAC2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)C1CC(C(=O)O)C(c2ccccc2F)N1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H27FN2O5/c1-24(2,3)32-23(31)27-19(21(28)26(4)15-10-6-5-7-11-15)14-17(22(29)30)20(27)16-12-8-9-13-18(16)25/h5-13,17,19-20H,14H2,1-4H3,(H,29,30)
InChIKeyCPGWLMAOFVFXIV-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.24
Rot. Bonds4

About 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 19709472) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID19709472
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)C1CC(C(=O)O)C(c2ccccc2F)N1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H27FN2O5/c1-24(2,3)32-23(31)27-19(21(28)26(4)15-10-6-5-7-11-15)14-17(22(29)30)20(27)16-12-8-9-13-18(16)25/h5-13,17,19-20H,14H2,1-4H3,(H,29,30)
InChIKeyCPGWLMAOFVFXIV-UHFFFAOYSA-N
XLogP4.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 19709472) is 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CN(C(=O)C1CC(C(=O)O)C(c2ccccc2F)N1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CPGWLMAOFVFXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-24(2,3)32-23(31)27-19(21(28)26(4)15-10-6-5-7-11-15)14-17(22(29)30)20(27)16-12-8-9-13-18(16)25/h5-13,17,19-20H,14H2,1-4H3,(H,29,30).
What are the key properties of 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 442.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-5-[methyl(phenyl)carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 19709472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).