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

C25H30BrClN2O2S — CID 58270202

IUPACtert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-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)c1cc(Br)cs1
InChIInChI=1S/C25H30BrClN2O2S/c1-23(2,3)12-18-25(14-28,19-11-16(26)13-32-19)20(15-8-7-9-17(27)10-15)21(29-18)22(30)31-24(4,5)6/h7-11,13,18,20-21,29H,12H2,1-6H3/t18-,20-,21+,25+/m0/s1
InChIKeyZCIUFQFTWVSYBO-KNDQPZNBSA-N
MW537.95 g/mol
LogP6.83
Rot. Bonds4

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

tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 58270202) has the molecular formula C25H30BrClN2O2S and a molecular weight of 537.95 g/mol. Its IUPAC name is tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID58270202
Molecular FormulaC25H30BrClN2O2S
Molecular Weight537.95 g/mol
Exact Mass536.09
IUPAC Nametert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-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)c1cc(Br)cs1
InChIInChI=1S/C25H30BrClN2O2S/c1-23(2,3)12-18-25(14-28,19-11-16(26)13-32-19)20(15-8-7-9-17(27)10-15)21(29-18)22(30)31-24(4,5)6/h7-11,13,18,20-21,29H,12H2,1-6H3/t18-,20-,21+,25+/m0/s1
InChIKeyZCIUFQFTWVSYBO-KNDQPZNBSA-N
XLogP6.83
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.95
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 58270202) is tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-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)c1cc(Br)cs1.
What is the InChIKey of tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is ZCIUFQFTWVSYBO-KNDQPZNBSA-N. The full InChI is InChI=1S/C25H30BrClN2O2S/c1-23(2,3)12-18-25(14-28,19-11-16(26)13-32-19)20(15-8-7-9-17(27)10-15)21(29-18)22(30)31-24(4,5)6/h7-11,13,18,20-21,29H,12H2,1-6H3/t18-,20-,21+,25+/m0/s1.
What are the key properties of tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 537.95 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 58270202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).