(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid

C19H26ClN3O3 — CID 56760051

IUPAC(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCN(C(=O)[C@H]2C[C@@](C)(C(=O)O)N(C)[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-19(18(25)26)12-15(17(24)23-10-8-21(2)9-11-23)16(22(19)3)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyPZEIHGVCHJWQBW-BXWFABGCSA-N
MW379.89 g/mol
LogP1.95
Rot. Bonds3

About (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 56760051) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID56760051
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCN(C(=O)[C@H]2C[C@@](C)(C(=O)O)N(C)[C@H]2c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClN3O3/c1-19(18(25)26)12-15(17(24)23-10-8-21(2)9-11-23)16(22(19)3)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,25,26)/t15-,16-,19-/m0/s1
InChIKeyPZEIHGVCHJWQBW-BXWFABGCSA-N
XLogP1.95
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-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

US10301286, Example 76
CID 138659797
US10301286, Example 11
CID 134583809
US10301286, Example 4
CID 134583839
US10301286, Example 57
CID 138659794
(2S,5R)-5-(2-chlorophenyl)-1-(4-(4-chlorophenyl)cyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 67256918
(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 67257378
(2S,5R)-5-(2-chlorophenyl)-1-(4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 67257944
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 67261304
methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 42464034
(2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56740099
(2S*,4S*,5R*)-5-(4-chlorophenyl)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56743499
(2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56756984

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 56760051) is (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid is CN1CCN(C(=O)[C@H]2C[C@@](C)(C(=O)O)N(C)[C@H]2c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PZEIHGVCHJWQBW-BXWFABGCSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-19(18(25)26)12-15(17(24)23-10-8-21(2)9-11-23)16(22(19)3)13-4-6-14(20)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,25,26)/t15-,16-,19-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 379.89 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56760051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).