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

C23H23BrClFN2O2 — CID 59249608

IUPAC(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@H](C(=O)O)[C@H](c2cccc(Br)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H23BrClFN2O2/c1-22(2,3)11-18-23(12-27,16-8-7-15(25)10-17(16)26)19(20(28-18)21(29)30)13-5-4-6-14(24)9-13/h4-10,18-20,28H,11H2,1-3H3,(H,29,30)/t18-,19-,20-,23-/m0/s1
InChIKeyVFNOKEVZSIJCJI-MXBUBSDBSA-N
MW493.80 g/mol
LogP5.65
Rot. Bonds4

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

(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 59249608) has the molecular formula C23H23BrClFN2O2 and a molecular weight of 493.80 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID59249608
Molecular FormulaC23H23BrClFN2O2
Molecular Weight493.80 g/mol
Exact Mass492.06
IUPAC Name(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C[C@@H]1N[C@H](C(=O)O)[C@H](c2cccc(Br)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H23BrClFN2O2/c1-22(2,3)11-18-23(12-27,16-8-7-15(25)10-17(16)26)19(20(28-18)21(29)30)13-5-4-6-14(24)9-13/h4-10,18-20,28H,11H2,1-3H3,(H,29,30)/t18-,19-,20-,23-/m0/s1
InChIKeyVFNOKEVZSIJCJI-MXBUBSDBSA-N
XLogP5.65
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
4-[[(2R,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 59249391
(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
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
CID 172702197
4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296950
(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249347
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249632
4-amino-2-fluorobenzamide;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 172692495
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 59249608) is (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)C[C@@H]1N[C@H](C(=O)O)[C@H](c2cccc(Br)c2)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VFNOKEVZSIJCJI-MXBUBSDBSA-N. The full InChI is InChI=1S/C23H23BrClFN2O2/c1-22(2,3)11-18-23(12-27,16-8-7-15(25)10-17(16)26)19(20(28-18)21(29)30)13-5-4-6-14(24)9-13/h4-10,18-20,28H,11H2,1-3H3,(H,29,30)/t18-,19-,20-,23-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 493.80 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59249608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).