3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

C15H14FNO4S — CID 120529772

IUPAC3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(F)(C(=O)O)C3)s2)o1
InChIInChI=1S/C15H14FNO4S/c1-9-2-3-10(21-9)11-4-5-12(22-11)13(18)17-7-6-15(16,8-17)14(19)20/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyOUFHQWAIVVMDKL-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.96
Rot. Bonds3

About 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529772) has the molecular formula C15H14FNO4S and a molecular weight of 323.34 g/mol. Its IUPAC name is 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120529772
Molecular FormulaC15H14FNO4S
Molecular Weight323.34 g/mol
Exact Mass323.06
IUPAC Name3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(F)(C(=O)O)C3)s2)o1
InChIInChI=1S/C15H14FNO4S/c1-9-2-3-10(21-9)11-4-5-12(22-11)13(18)17-7-6-15(16,8-17)14(19)20/h2-5H,6-8H2,1H3,(H,19,20)
InChIKeyOUFHQWAIVVMDKL-UHFFFAOYSA-N
XLogP2.96
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 120529772) is 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccc(-c2ccc(C(=O)N3CCC(F)(C(=O)O)C3)s2)o1.
What is the InChIKey of 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OUFHQWAIVVMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4S/c1-9-2-3-10(21-9)11-4-5-12(22-11)13(18)17-7-6-15(16,8-17)14(19)20/h2-5H,6-8H2,1H3,(H,19,20).
What are the key properties of 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).