(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C19H22N2O3S — CID 70725030

IUPAC(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)s1
InChIInChI=1S/C19H22N2O3S/c1-11-6-4-5-7-14(11)15-9-21(10-16(15)19(23)24)18(22)8-17-12(2)20-13(3)25-17/h4-7,15-16H,8-10H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyWTEPMZBXGRUZET-JKSUJKDBSA-N
MW358.46 g/mol
LogP2.94
Rot. Bonds4

About (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70725030) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70725030
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)s1
InChIInChI=1S/C19H22N2O3S/c1-11-6-4-5-7-14(11)15-9-21(10-16(15)19(23)24)18(22)8-17-12(2)20-13(3)25-17/h4-7,15-16H,8-10H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyWTEPMZBXGRUZET-JKSUJKDBSA-N
XLogP2.94
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70725030) is (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1nc(C)c(CC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)s1.
What is the InChIKey of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WTEPMZBXGRUZET-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-11-6-4-5-7-14(11)15-9-21(10-16(15)19(23)24)18(22)8-17-12(2)20-13(3)25-17/h4-7,15-16H,8-10H2,1-3H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70725030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).