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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487035
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
CID 175148406
5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746953
propan-2-yl 5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 13486977
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746967
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333082
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983
5-(5-methylthiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 21331536
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate
CID 44581858

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).