5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C23H24Cl2N2O2 — CID 67296811

IUPAC5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1C(C(=O)O)NC(c2cccc(Cl)c2)C1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N2O2/c1-22(2,3)12-18-19(21(28)29)27-20(14-5-4-6-17(25)11-14)23(18,13-26)15-7-9-16(24)10-8-15/h4-11,18-20,27H,12H2,1-3H3,(H,28,29)
InChIKeyWXQOVSJXTVRKDM-UHFFFAOYSA-N
MW431.36 g/mol
LogP5.60
Rot. Bonds4

About 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 67296811) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID67296811
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Name5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1C(C(=O)O)NC(c2cccc(Cl)c2)C1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C23H24Cl2N2O2/c1-22(2,3)12-18-19(21(28)29)27-20(14-5-4-6-17(25)11-14)23(18,13-26)15-7-9-16(24)10-8-15/h4-11,18-20,27H,12H2,1-3H3,(H,28,29)
InChIKeyWXQOVSJXTVRKDM-UHFFFAOYSA-N
XLogP5.60
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296939
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410954
(2S)-4-[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoic acid
CID 161425179
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(3,3-dimethylbutyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249291
2-[[(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67296921
2-[[(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67296981
(3R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carbonitrile
CID 129059326
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185
4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296950
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 67297214
(2S,3S,4S,5R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 67296819

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 67296811) is 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)CC1C(C(=O)O)NC(c2cccc(Cl)c2)C1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WXQOVSJXTVRKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c1-22(2,3)12-18-19(21(28)29)27-20(14-5-4-6-17(25)11-14)23(18,13-26)15-7-9-16(24)10-8-15/h4-11,18-20,27H,12H2,1-3H3,(H,28,29).
What are the key properties of 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 431.36 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67296811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).