(1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate

C12H12F2N2O3 — CID 104700293

IUPAC(1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate
SMILESCN1CCC(OC(=O)c2cc(F)c(N)cc2F)C1=O
InChIInChI=1S/C12H12F2N2O3/c1-16-3-2-10(11(16)17)19-12(18)6-4-8(14)9(15)5-7(6)13/h4-5,10H,2-3,15H2,1H3
InChIKeyYNBKRJLDOBTYEC-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.93
Rot. Bonds2

About (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate

(1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate (PubChem CID 104700293) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate.

Molecular Properties

Compound Name(1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate
PubChem CID104700293
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Name(1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate
SMILESCN1CCC(OC(=O)c2cc(F)c(N)cc2F)C1=O
InChIInChI=1S/C12H12F2N2O3/c1-16-3-2-10(11(16)17)19-12(18)6-4-8(14)9(15)5-7(6)13/h4-5,10H,2-3,15H2,1H3
InChIKeyYNBKRJLDOBTYEC-UHFFFAOYSA-N
XLogP0.93
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl 2-amino-4,5-difluorobenzoate
CID 55125527
2-amino-4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 106259003
(1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate
CID 81091357
(2-oxo-2-piperidin-1-ylethyl) 4-amino-2,5-difluorobenzoate
CID 104700413
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
cyclobutyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814934
5-fluoro-4-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 71975561
butan-2-yl 4-amino-2,5-difluorobenzoate
CID 104700517
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700500
3,5-difluoro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonamide
CID 82918776
3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
CID 65431660
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate?
The IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate (CID 104700293) is (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate.
What is the SMILES notation for (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate?
The canonical SMILES for (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate is CN1CCC(OC(=O)c2cc(F)c(N)cc2F)C1=O.
What is the InChIKey of (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate?
The InChIKey is YNBKRJLDOBTYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-16-3-2-10(11(16)17)19-12(18)6-4-8(14)9(15)5-7(6)13/h4-5,10H,2-3,15H2,1H3.
What are the key properties of (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate?
(1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate has a molecular weight of 270.24 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxopyrrolidin-3-yl) 4-amino-2,5-difluorobenzoate is sourced from PubChem (CID 104700293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).