2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid

C13H14F2N2O4 — CID 61213171

IUPAC2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid
SMILESCOC1CNC(C(=O)Nc2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C13H14F2N2O4/c1-21-6-2-11(16-5-6)12(18)17-10-3-7(13(19)20)8(14)4-9(10)15/h3-4,6,11,16H,2,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyPBPBJWYSKBWXLW-UHFFFAOYSA-N
MW300.26 g/mol
LogP0.98
Rot. Bonds4

About 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid

2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid (PubChem CID 61213171) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid
PubChem CID61213171
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid
SMILESCOC1CNC(C(=O)Nc2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C13H14F2N2O4/c1-21-6-2-11(16-5-6)12(18)17-10-3-7(13(19)20)8(14)4-9(10)15/h3-4,6,11,16H,2,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyPBPBJWYSKBWXLW-UHFFFAOYSA-N
XLogP0.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid (CID 61213171) is 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid is COC1CNC(C(=O)Nc2cc(C(=O)O)c(F)cc2F)C1.
What is the InChIKey of 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid?
The InChIKey is PBPBJWYSKBWXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c1-21-6-2-11(16-5-6)12(18)17-10-3-7(13(19)20)8(14)4-9(10)15/h3-4,6,11,16H,2,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid?
2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid has a molecular weight of 300.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61213171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).