(1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C17H24NO3S+ — CID 57318476

IUPAC(1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCc1ccc([C@H]2CC(C)[N@+](C(=O)O)(C(=O)C(C)CS)C2)cc1
InChIInChI=1S/C17H23NO3S/c1-11-4-6-14(7-5-11)15-8-13(3)18(9-15,17(20)21)16(19)12(2)10-22/h4-7,12-13,15H,8-10H2,1-3H3,(H-,20,21,22)/p+1/t12?,13?,15-,18-/m0/s1
InChIKeyXLOFHCLKRMIXLP-ZDSIWDHJSA-O
MW322.45 g/mol
LogP3.46
Rot. Bonds3

About (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57318476) has the molecular formula C17H24NO3S+ and a molecular weight of 322.45 g/mol. Its IUPAC name is (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57318476
Molecular FormulaC17H24NO3S+
Molecular Weight322.45 g/mol
Exact Mass322.15
IUPAC Name(1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCc1ccc([C@H]2CC(C)[N@+](C(=O)O)(C(=O)C(C)CS)C2)cc1
InChIInChI=1S/C17H23NO3S/c1-11-4-6-14(7-5-11)15-8-13(3)18(9-15,17(20)21)16(19)12(2)10-22/h4-7,12-13,15H,8-10H2,1-3H3,(H-,20,21,22)/p+1/t12?,13?,15-,18-/m0/s1
InChIKeyXLOFHCLKRMIXLP-ZDSIWDHJSA-O
XLogP3.46
TPSA54.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57318476) is (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is Cc1ccc([C@H]2CC(C)[N@+](C(=O)O)(C(=O)C(C)CS)C2)cc1.
What is the InChIKey of (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is XLOFHCLKRMIXLP-ZDSIWDHJSA-O. The full InChI is InChI=1S/C17H23NO3S/c1-11-4-6-14(7-5-11)15-8-13(3)18(9-15,17(20)21)16(19)12(2)10-22/h4-7,12-13,15H,8-10H2,1-3H3,(H-,20,21,22)/p+1/t12?,13?,15-,18-/m0/s1.
What are the key properties of (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 322.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-methyl-4-(4-methylphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57318476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).