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

C22H24Cl2F2N2O2 — CID 70236694

IUPAC(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1NC(C(=O)O)[C@H](c2ccc(F)c(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C22H24Cl2F2N2O2/c1-21(2,3)10-17-22(27,13-6-5-12(23)9-16(13)26)18(19(28-17)20(29)30)11-4-7-15(25)14(24)8-11/h4-9,17-19,28H,10,27H2,1-3H3,(H,29,30)/t17-,18-,19?,22+/m0/s1
InChIKeyGVPQFWZOUZLYQZ-IPOJYULPSA-N
MW457.35 g/mol
LogP5.07
Rot. Bonds4

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

(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 70236694) has the molecular formula C22H24Cl2F2N2O2 and a molecular weight of 457.35 g/mol. Its IUPAC name is (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID70236694
Molecular FormulaC22H24Cl2F2N2O2
Molecular Weight457.35 g/mol
Exact Mass456.12
IUPAC Name(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1NC(C(=O)O)[C@H](c2ccc(F)c(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C22H24Cl2F2N2O2/c1-21(2,3)10-17-22(27,13-6-5-12(23)9-16(13)26)18(19(28-17)20(29)30)11-4-7-15(25)14(24)8-11/h4-9,17-19,28H,10,27H2,1-3H3,(H,29,30)/t17-,18-,19?,22+/m0/s1
InChIKeyGVPQFWZOUZLYQZ-IPOJYULPSA-N
XLogP5.07
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.35
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-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

(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 70942215
methyl 4-[[4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 77445629
4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445489
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632915
(2'R,3S,3'R,5'R)-6-chloro-3'-(3-chloro-4-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 70309511
(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249608
(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
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
6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66625042
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (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) is (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)C[C@@H]1NC(C(=O)O)[C@H](c2ccc(F)c(Cl)c2)[C@@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GVPQFWZOUZLYQZ-IPOJYULPSA-N. The full InChI is InChI=1S/C22H24Cl2F2N2O2/c1-21(2,3)10-17-22(27,13-6-5-12(23)9-16(13)26)18(19(28-17)20(29)30)11-4-7-15(25)14(24)8-11/h4-9,17-19,28H,10,27H2,1-3H3,(H,29,30)/t17-,18-,19?,22+/m0/s1.
What are the key properties of (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 457.35 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70236694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).