4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C23H27Cl2FN2O3 — CID 77445583

IUPAC4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(Cl)ccc1C1(N)C(CC(C)(C)C)NC(C(=O)O)C1c1cccc(Cl)c1F
InChIInChI=1S/C23H27Cl2FN2O3/c1-22(2,3)11-17-23(27,14-9-8-12(24)10-16(14)31-4)18(20(28-17)21(29)30)13-6-5-7-15(25)19(13)26/h5-10,17-18,20,28H,11,27H2,1-4H3,(H,29,30)
InChIKeyHNHOKWKEMWBNBG-UHFFFAOYSA-N
MW469.38 g/mol
LogP4.94
Rot. Bonds5

About 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 77445583) has the molecular formula C23H27Cl2FN2O3 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID77445583
Molecular FormulaC23H27Cl2FN2O3
Molecular Weight469.38 g/mol
Exact Mass468.14
IUPAC Name4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(Cl)ccc1C1(N)C(CC(C)(C)C)NC(C(=O)O)C1c1cccc(Cl)c1F
InChIInChI=1S/C23H27Cl2FN2O3/c1-22(2,3)11-17-23(27,14-9-8-12(24)10-16(14)31-4)18(20(28-17)21(29)30)13-6-5-7-15(25)19(13)26/h5-10,17-18,20,28H,11,27H2,1-4H3,(H,29,30)
InChIKeyHNHOKWKEMWBNBG-UHFFFAOYSA-N
XLogP4.94
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)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

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86640325
4-(aminomethyl)-3-(3-chloro-2-fluorophenyl)-4-(2,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 175758425
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-(2,4,5-trimethylphenyl)pyrrolidine-2-carboxamide
CID 123845157
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
methyl 5-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]furan-2-carboxylate
CID 77445534
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
CID 123891203
(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 70236694
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-4-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 76741111

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 77445583) is 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is COc1cc(Cl)ccc1C1(N)C(CC(C)(C)C)NC(C(=O)O)C1c1cccc(Cl)c1F.
What is the InChIKey of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HNHOKWKEMWBNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O3/c1-22(2,3)11-17-23(27,14-9-8-12(24)10-16(14)31-4)18(20(28-17)21(29)30)13-6-5-7-15(25)19(13)26/h5-10,17-18,20,28H,11,27H2,1-4H3,(H,29,30).
What are the key properties of 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 469.38 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77445583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).