5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid

C12H12F2N2O3 — CID 168660568

IUPAC5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
SMILESNCC1CC(=O)N(c2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C12H12F2N2O3/c13-8-3-9(14)10(2-7(8)12(18)19)16-5-6(4-15)1-11(16)17/h2-3,6H,1,4-5,15H2,(H,18,19)
InChIKeyZFMFBCDCGGIOPI-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.97
Rot. Bonds3

About 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid

5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid (PubChem CID 168660568) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
PubChem CID168660568
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
SMILESNCC1CC(=O)N(c2cc(C(=O)O)c(F)cc2F)C1
InChIInChI=1S/C12H12F2N2O3/c13-8-3-9(14)10(2-7(8)12(18)19)16-5-6(4-15)1-11(16)17/h2-3,6H,1,4-5,15H2,(H,18,19)
InChIKeyZFMFBCDCGGIOPI-UHFFFAOYSA-N
XLogP0.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-amino-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168700498
2,4-difluoro-5-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703274
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594
5-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168697665
2,4-difluoro-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718624
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168659205
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
2,5-difluoro-4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168715301
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid
CID 168659844

Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid (CID 168660568) is 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid is NCC1CC(=O)N(c2cc(C(=O)O)c(F)cc2F)C1.
What is the InChIKey of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid?
The InChIKey is ZFMFBCDCGGIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-8-3-9(14)10(2-7(8)12(18)19)16-5-6(4-15)1-11(16)17/h2-3,6H,1,4-5,15H2,(H,18,19).
What are the key properties of 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid?
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid is sourced from PubChem (CID 168660568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).