4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid

C8H11F2NO4 — CID 126560668

IUPAC4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)N1CC(F)(F)CC1(C)C(=O)O
InChIInChI=1S/C8H11F2NO4/c1-7(5(12)13)3-8(9,10)4-11(7)6(14)15-2/h3-4H2,1-2H3,(H,12,13)
InChIKeyLECWAMBCSGEBNX-UHFFFAOYSA-N
MW223.17 g/mol
LogP0.94
Rot. Bonds1

About 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid

4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 126560668) has the molecular formula C8H11F2NO4 and a molecular weight of 223.17 g/mol. Its IUPAC name is 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
PubChem CID126560668
Molecular FormulaC8H11F2NO4
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Name4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)N1CC(F)(F)CC1(C)C(=O)O
InChIInChI=1S/C8H11F2NO4/c1-7(5(12)13)3-8(9,10)4-11(7)6(14)15-2/h3-4H2,1-2H3,(H,12,13)
InChIKeyLECWAMBCSGEBNX-UHFFFAOYSA-N
XLogP0.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid (CID 126560668) is 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid is COC(=O)N1CC(F)(F)CC1(C)C(=O)O.
What is the InChIKey of 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is LECWAMBCSGEBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO4/c1-7(5(12)13)3-8(9,10)4-11(7)6(14)15-2/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid?
4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 223.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methoxycarbonyl-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 126560668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).