2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid

C14H12F2N2O4 — CID 138595984

IUPAC2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1CC1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C14H12F2N2O4/c15-14(16)5-8(18(7-14)13(21)22)6-17-11(19)9-3-1-2-4-10(9)12(17)20/h1-4,8H,5-7H2,(H,21,22)
InChIKeyAOYAXXQWDDWFQB-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.67
Rot. Bonds2

About 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid

2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 138595984) has the molecular formula C14H12F2N2O4 and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID138595984
Molecular FormulaC14H12F2N2O4
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESO=C1c2ccccc2C(=O)N1CC1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C14H12F2N2O4/c15-14(16)5-8(18(7-14)13(21)22)6-17-11(19)9-3-1-2-4-10(9)12(17)20/h1-4,8H,5-7H2,(H,21,22)
InChIKeyAOYAXXQWDDWFQB-UHFFFAOYSA-N
XLogP1.67
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid (CID 138595984) is 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid is O=C1c2ccccc2C(=O)N1CC1CC(F)(F)CN1C(=O)O.
What is the InChIKey of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is AOYAXXQWDDWFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O4/c15-14(16)5-8(18(7-14)13(21)22)6-17-11(19)9-3-1-2-4-10(9)12(17)20/h1-4,8H,5-7H2,(H,21,22).
What are the key properties of 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid?
2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 310.26 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxoisoindol-2-yl)methyl]-4,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138595984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).