1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid

C16H21NO5S — CID 120689332

IUPAC1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CCC(=O)c2cc(C)sc2C)C1
InChIInChI=1S/C16H21NO5S/c1-9-6-12(10(2)23-9)14(18)4-5-15(19)17-8-11(22-3)7-13(17)16(20)21/h6,11,13H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyHIINCGQKWHIUMC-UHFFFAOYSA-N
MW339.41 g/mol
LogP2.03
Rot. Bonds6

About 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 120689332) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID120689332
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CCC(=O)c2cc(C)sc2C)C1
InChIInChI=1S/C16H21NO5S/c1-9-6-12(10(2)23-9)14(18)4-5-15(19)17-8-11(22-3)7-13(17)16(20)21/h6,11,13H,4-5,7-8H2,1-3H3,(H,20,21)
InChIKeyHIINCGQKWHIUMC-UHFFFAOYSA-N
XLogP2.03
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 120689332) is 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)CCC(=O)c2cc(C)sc2C)C1.
What is the InChIKey of 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is HIINCGQKWHIUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-9-6-12(10(2)23-9)14(18)4-5-15(19)17-8-11(22-3)7-13(17)16(20)21/h6,11,13H,4-5,7-8H2,1-3H3,(H,20,21).
What are the key properties of 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120689332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).