1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid

C20H20F4N2O6 — CID 22717183

IUPAC1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CN1C(=O)Cc1ccc(CC(=O)N2CC(F)(F)CC2C(=O)O)cc1
InChIInChI=1S/C20H20F4N2O6/c21-19(22)7-13(17(29)30)25(9-19)15(27)5-11-1-2-12(4-3-11)6-16(28)26-10-20(23,24)8-14(26)18(31)32/h1-4,13-14H,5-10H2,(H,29,30)(H,31,32)
InChIKeyQGYCUPHISMXJOV-UHFFFAOYSA-N
MW460.38 g/mol
LogP1.41
Rot. Bonds6

About 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid

1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid (PubChem CID 22717183) has the molecular formula C20H20F4N2O6 and a molecular weight of 460.38 g/mol. Its IUPAC name is 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
PubChem CID22717183
Molecular FormulaC20H20F4N2O6
Molecular Weight460.38 g/mol
Exact Mass460.13
IUPAC Name1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CN1C(=O)Cc1ccc(CC(=O)N2CC(F)(F)CC2C(=O)O)cc1
InChIInChI=1S/C20H20F4N2O6/c21-19(22)7-13(17(29)30)25(9-19)15(27)5-11-1-2-12(4-3-11)6-16(28)26-10-20(23,24)8-14(26)18(31)32/h1-4,13-14H,5-10H2,(H,29,30)(H,31,32)
InChIKeyQGYCUPHISMXJOV-UHFFFAOYSA-N
XLogP1.41
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid (CID 22717183) is 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid is O=C(O)C1CC(F)(F)CN1C(=O)Cc1ccc(CC(=O)N2CC(F)(F)CC2C(=O)O)cc1.
What is the InChIKey of 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
The InChIKey is QGYCUPHISMXJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N2O6/c21-19(22)7-13(17(29)30)25(9-19)15(27)5-11-1-2-12(4-3-11)6-16(28)26-10-20(23,24)8-14(26)18(31)32/h1-4,13-14H,5-10H2,(H,29,30)(H,31,32).
What are the key properties of 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid?
1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid has a molecular weight of 460.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22717183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).