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

C26H34Cl2N2O2 — CID 143958761

IUPACtert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-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(N)c1ccc(Cl)cc1
InChIInChI=1S/C26H34Cl2N2O2/c1-24(2,3)15-20-26(29,17-10-12-18(27)13-11-17)21(16-8-7-9-19(28)14-16)22(30-20)23(31)32-25(4,5)6/h7-14,20-22,30H,15,29H2,1-6H3/t20-,21-,22+,26+/m0/s1
InChIKeyCLZXBZPLZXKAJP-BTKWVRSESA-N
MW477.48 g/mol
LogP6.05
Rot. Bonds4

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

tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 143958761) has the molecular formula C26H34Cl2N2O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID143958761
Molecular FormulaC26H34Cl2N2O2
Molecular Weight477.48 g/mol
Exact Mass476.20
IUPAC Nametert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-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(N)c1ccc(Cl)cc1
InChIInChI=1S/C26H34Cl2N2O2/c1-24(2,3)15-20-26(29,17-10-12-18(27)13-11-17)21(16-8-7-9-19(28)14-16)22(30-20)23(31)32-25(4,5)6/h7-14,20-22,30H,15,29H2,1-6H3/t20-,21-,22+,26+/m0/s1
InChIKeyCLZXBZPLZXKAJP-BTKWVRSESA-N
XLogP6.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.05
H-Bond Donors ≤ 52
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
4-amino-N-[(4-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90732198
tert-butyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chlorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
CID 66625211
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 129059456
4-amino-4-(4-chloro-2,6-difluorophenyl)-3-(3-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445489
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 129059260
tert-butyl 5-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-3-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296939
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,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
CID 172702197
(2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-propan-2-ylpyrrolidine-2-carboxylic acid
CID 70235279
tert-butyl (2R,3R,4S,5S)-4-(aminomethyl)-4-(4-chloro-2-fluorophenyl)-3-(2,3-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 172715278
3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 75096185

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 143958761) is tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-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(N)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is CLZXBZPLZXKAJP-BTKWVRSESA-N. The full InChI is InChI=1S/C26H34Cl2N2O2/c1-24(2,3)15-20-26(29,17-10-12-18(27)13-11-17)21(16-8-7-9-19(28)14-16)22(30-20)23(31)32-25(4,5)6/h7-14,20-22,30H,15,29H2,1-6H3/t20-,21-,22+,26+/m0/s1.
What are the key properties of tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 477.48 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5S)-4-amino-3-(3-chlorophenyl)-4-(4-chlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 143958761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).