tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C27H32Cl2N2O2 — CID 175916101

IUPACtert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)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/C27H32Cl2N2O2/c1-25(2,3)15-21-27(16-30,18-10-12-19(28)13-11-18)22(17-8-7-9-20(29)14-17)23(31-21)24(32)33-26(4,5)6/h7-14,21-23,31H,15H2,1-6H3/t21-,22+,23+,27-/m0/s1
InChIKeyJLPFLDGGTONRQN-MTPWMDRRSA-N
MW487.47 g/mol
LogP6.66
Rot. Bonds4

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

tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 175916101) has the molecular formula C27H32Cl2N2O2 and a molecular weight of 487.47 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID175916101
Molecular FormulaC27H32Cl2N2O2
Molecular Weight487.47 g/mol
Exact Mass486.18
IUPAC Nametert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)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/C27H32Cl2N2O2/c1-25(2,3)15-21-27(16-30,18-10-12-19(28)13-11-18)22(17-8-7-9-20(29)14-17)23(31-21)24(32)33-26(4,5)6/h7-14,21-23,31H,15H2,1-6H3/t21-,22+,23+,27-/m0/s1
InChIKeyJLPFLDGGTONRQN-MTPWMDRRSA-N
XLogP6.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-propan-2-ylpyrrolidine-2-carboxylate
CID 59249407
tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 143958761
tert-butyl 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296939
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185
(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
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
CID 172702197
(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
(2S,3R,4R,5R)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410954
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
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
(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 tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 175916101) is tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)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,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is JLPFLDGGTONRQN-MTPWMDRRSA-N. The full InChI is InChI=1S/C27H32Cl2N2O2/c1-25(2,3)15-21-27(16-30,18-10-12-19(28)13-11-18)22(17-8-7-9-20(29)14-17)23(31-21)24(32)33-26(4,5)6/h7-14,21-23,31H,15H2,1-6H3/t21-,22+,23+,27-/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 487.47 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 175916101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).