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

C18H26NO4S+ — CID 57133983

IUPAC(1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCc1ccc(CO[C@@H]2C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-12-4-6-15(7-5-12)10-23-16-8-14(3)19(9-16,18(21)22)17(20)13(2)11-24/h4-7,13-14,16H,8-11H2,1-3H3,(H-,21,22,24)/p+1/t13?,14-,16-,19-/m1/s1
InChIKeyMLPYGYLQOJSAEX-SJXXSOGRSA-O
MW352.48 g/mol
LogP3.26
Rot. Bonds5

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

(1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57133983) has the molecular formula C18H26NO4S+ and a molecular weight of 352.48 g/mol. Its IUPAC name is (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57133983
Molecular FormulaC18H26NO4S+
Molecular Weight352.48 g/mol
Exact Mass352.16
IUPAC Name(1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCc1ccc(CO[C@@H]2C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C2)cc1
InChIInChI=1S/C18H25NO4S/c1-12-4-6-15(7-5-12)10-23-16-8-14(3)19(9-16,18(21)22)17(20)13(2)11-24/h4-7,13-14,16H,8-11H2,1-3H3,(H-,21,22,24)/p+1/t13?,14-,16-,19-/m1/s1
InChIKeyMLPYGYLQOJSAEX-SJXXSOGRSA-O
XLogP3.26
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57133983) is (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is Cc1ccc(CO[C@@H]2C[C@@H](C)[N@@+](C(=O)O)(C(=O)C(C)CS)C2)cc1.
What is the InChIKey of (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is MLPYGYLQOJSAEX-SJXXSOGRSA-O. The full InChI is InChI=1S/C18H25NO4S/c1-12-4-6-15(7-5-12)10-23-16-8-14(3)19(9-16,18(21)22)17(20)13(2)11-24/h4-7,13-14,16H,8-11H2,1-3H3,(H-,21,22,24)/p+1/t13?,14-,16-,19-/m1/s1.
What are the key properties of (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-methyl-4-[(4-methylphenyl)methoxy]-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57133983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).