5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C19H21NO4S — CID 23333131

IUPAC5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCC(C)CS(=O)c1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C19H21NO4S/c1-12(2)11-25(24)14-5-3-4-13(10-14)18(21)17-7-6-16-15(19(22)23)8-9-20(16)17/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,22,23)
InChIKeyFQBVRNIBNWRKPA-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.05
Rot. Bonds6

About 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 23333131) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID23333131
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCC(C)CS(=O)c1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1
InChIInChI=1S/C19H21NO4S/c1-12(2)11-25(24)14-5-3-4-13(10-14)18(21)17-7-6-16-15(19(22)23)8-9-20(16)17/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,22,23)
InChIKeyFQBVRNIBNWRKPA-UHFFFAOYSA-N
XLogP3.05
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 23333131) is 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is CC(C)CS(=O)c1cccc(C(=O)c2ccc3n2CCC3C(=O)O)c1.
What is the InChIKey of 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is FQBVRNIBNWRKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12(2)11-25(24)14-5-3-4-13(10-14)18(21)17-7-6-16-15(19(22)23)8-9-20(16)17/h3-7,10,12,15H,8-9,11H2,1-2H3,(H,22,23).
What are the key properties of 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 23333131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).