5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

C15H16N2O3S — CID 154367326

IUPAC5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCSc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)n1C
InChIInChI=1S/C15H16N2O3S/c1-16-11(5-6-13(16)21-2)14(18)12-4-3-10-9(15(19)20)7-8-17(10)12/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyZJEAMXAHMZAABF-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.35
Rot. Bonds4

About 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (PubChem CID 154367326) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.

Molecular Properties

Compound Name5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
PubChem CID154367326
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
SMILESCSc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)n1C
InChIInChI=1S/C15H16N2O3S/c1-16-11(5-6-13(16)21-2)14(18)12-4-3-10-9(15(19)20)7-8-17(10)12/h3-6,9H,7-8H2,1-2H3,(H,19,20)
InChIKeyZJEAMXAHMZAABF-UHFFFAOYSA-N
XLogP2.35
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-fluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487035
5-(5-methylthiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 21331536
5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746953
5-(2,2-dimethylpropanoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 13487072
5-[4-(4-bromophenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746967
2-amino-2-(hydroxymethyl)propane-1,3-diol;(1S)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 73416230
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid;butane-1,1,1,2-tetramine
CID 175148406
5-benzoyl-N,N-dimethyl-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 20708721
methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333082
5-[3-(2-methylpropylsulfinyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 23333131
6-methyl-5-(1-methyl-5-propoxypyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 70410413
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668

Frequently Asked Questions

What is the IUPAC name of 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The IUPAC name of 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid (CID 154367326) is 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid.
What is the SMILES notation for 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The canonical SMILES for 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is CSc1ccc(C(=O)c2ccc3n2CCC3C(=O)O)n1C.
What is the InChIKey of 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
The InChIKey is ZJEAMXAHMZAABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-16-11(5-6-13(16)21-2)14(18)12-4-3-10-9(15(19)20)7-8-17(10)12/h3-6,9H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid?
5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methyl-5-methylsulfanylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid is sourced from PubChem (CID 154367326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).