(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

C19H21NO4S — CID 70768366

IUPAC(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)o1
InChIInChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(24-17)11-25-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyUVBDVWPKCCUBCC-JKSUJKDBSA-N
MW359.45 g/mol
LogP3.39
Rot. Bonds5

About (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 70768366) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID70768366
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)o1
InChIInChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(24-17)11-25-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyUVBDVWPKCCUBCC-JKSUJKDBSA-N
XLogP3.39
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 70768366) is (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid is CSCc1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)o1.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UVBDVWPKCCUBCC-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-5-3-4-6-14(12)15-9-20(10-16(15)19(22)23)18(21)17-8-7-13(24-17)11-25-2/h3-8,15-16H,9-11H2,1-2H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70768366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).