tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate

C25H28Cl2N2O2 — CID 59249407

IUPACtert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C25H28Cl2N2O2/c1-15(2)22-25(14-28,17-9-11-18(26)12-10-17)20(16-7-6-8-19(27)13-16)21(29-22)23(30)31-24(3,4)5/h6-13,15,20-22,29H,1-5H3/t20-,21+,22-,25+/m0/s1
InChIKeyGULKFJVRBNILQU-XOEOCAAJSA-N
MW459.42 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate

tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 59249407) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID59249407
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC Nametert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate
SMILESCC(C)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C25H28Cl2N2O2/c1-15(2)22-25(14-28,17-9-11-18(26)12-10-17)20(16-7-6-8-19(27)13-16)21(29-22)23(30)31-24(3,4)5/h6-13,15,20-22,29H,1-5H3/t20-,21+,22-,25+/m0/s1
InChIKeyGULKFJVRBNILQU-XOEOCAAJSA-N
XLogP5.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 175916101
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)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 143958761
(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
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
CID 172702197
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
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-propan-2-ylpyrrolidine-2-carboxylic acid
CID 70235279
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-5-(5-hydroxypentanoyl)-2-(2-methylpropyl)pyrrolidine-3-carbonitrile
CID 149414102
(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
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410954

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate (CID 59249407) is tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate is CC(C)[C@@H]1N[C@@H](C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is GULKFJVRBNILQU-XOEOCAAJSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c1-15(2)22-25(14-28,17-9-11-18(26)12-10-17)20(16-7-6-8-19(27)13-16)21(29-22)23(30)31-24(3,4)5/h6-13,15,20-22,29H,1-5H3/t20-,21+,22-,25+/m0/s1.
What are the key properties of tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate?
tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 459.42 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 59249407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).