(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

C19H23NO4S — CID 70744259

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccc(C)s3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H23NO4S/c1-12-7-8-13(25-12)9-20-10-15(16(11-20)19(21)22)14-5-4-6-17(23-2)18(14)24-3/h4-8,15-16H,9-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyHZVBIOWCGFBDRB-JKSUJKDBSA-N
MW361.46 g/mol
LogP3.37
Rot. Bonds6

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70744259) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70744259
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccc(C)s3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H23NO4S/c1-12-7-8-13(25-12)9-20-10-15(16(11-20)19(21)22)14-5-4-6-17(23-2)18(14)24-3/h4-8,15-16H,9-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyHZVBIOWCGFBDRB-JKSUJKDBSA-N
XLogP3.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70737596
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 70778854
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
CID 70754269
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
(3R,4S)-1-[(4-acetylphenyl)methyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133136093
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 72885364
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 133111386
(3S,4R)-1-(2-methoxyethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70736731
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70784693
(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 56972004

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70744259) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(Cc3ccc(C)s3)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HZVBIOWCGFBDRB-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-12-7-8-13(25-12)9-20-10-15(16(11-20)19(21)22)14-5-4-6-17(23-2)18(14)24-3/h4-8,15-16H,9-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 361.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70744259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).