(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C20H26N2O2S — CID 70717955

IUPAC(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2cc(CN(C)C)cs2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O2S/c1-14-6-4-5-7-17(14)18-11-22(12-19(18)20(23)24)10-16-8-15(13-25-16)9-21(2)3/h4-8,13,18-19H,9-12H2,1-3H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyLETOMMIMVJMZBG-RBUKOAKNSA-N
MW358.51 g/mol
LogP3.42
Rot. Bonds6

About (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70717955) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70717955
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2cc(CN(C)C)cs2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O2S/c1-14-6-4-5-7-17(14)18-11-22(12-19(18)20(23)24)10-16-8-15(13-25-16)9-21(2)3/h4-8,13,18-19H,9-12H2,1-3H3,(H,23,24)/t18-,19+/m0/s1
InChIKeyLETOMMIMVJMZBG-RBUKOAKNSA-N
XLogP3.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 70717955) is (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(Cc2cc(CN(C)C)cs2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LETOMMIMVJMZBG-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-14-6-4-5-7-17(14)18-11-22(12-19(18)20(23)24)10-16-8-15(13-25-16)9-21(2)3/h4-8,13,18-19H,9-12H2,1-3H3,(H,23,24)/t18-,19+/m0/s1.
What are the key properties of (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[[4-[(dimethylamino)methyl]thiophen-2-yl]methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70717955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).