5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid

C15H20FNO4S — CID 67292113

IUPAC5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid
SMILESCc1sc([C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H20FNO4S/c1-8-10(13(18)19)6-12(22-8)11-5-9(16)7-17(11)14(20)21-15(2,3)4/h6,9,11H,5,7H2,1-4H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyBUSNOUAHSWJIQU-KOLCDFICSA-N
MW329.39 g/mol
LogP3.77
Rot. Bonds2

About 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid

5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid (PubChem CID 67292113) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid
PubChem CID67292113
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid
SMILESCc1sc([C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H20FNO4S/c1-8-10(13(18)19)6-12(22-8)11-5-9(16)7-17(11)14(20)21-15(2,3)4/h6,9,11H,5,7H2,1-4H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyBUSNOUAHSWJIQU-KOLCDFICSA-N
XLogP3.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid?
The IUPAC name of 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid (CID 67292113) is 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid.
What is the SMILES notation for 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid?
The canonical SMILES for 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid is Cc1sc([C@@H]2C[C@@H](F)CN2C(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid?
The InChIKey is BUSNOUAHSWJIQU-KOLCDFICSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-8-10(13(18)19)6-12(22-8)11-5-9(16)7-17(11)14(20)21-15(2,3)4/h6,9,11H,5,7H2,1-4H3,(H,18,19)/t9-,11+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid?
5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylthiophene-3-carboxylic acid is sourced from PubChem (CID 67292113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).