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

C25H29BrClFN2O2S — CID 163525778

IUPACtert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-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](c2cc(Br)cs2)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H29BrClFN2O2S/c1-23(2,3)11-19-25(13-29,16-8-7-15(27)10-17(16)28)20(18-9-14(26)12-33-18)21(30-19)22(31)32-24(4,5)6/h7-10,12,19-21,30H,11H2,1-6H3/t19-,20-,21+,25?/m0/s1
InChIKeyDOQALHKRHZGXLS-OHNBABFVSA-N
MW555.94 g/mol
LogP6.97
Rot. Bonds4

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

tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 163525778) has the molecular formula C25H29BrClFN2O2S and a molecular weight of 555.94 g/mol. Its IUPAC name is tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID163525778
Molecular FormulaC25H29BrClFN2O2S
Molecular Weight555.94 g/mol
Exact Mass554.08
IUPAC Nametert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-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](c2cc(Br)cs2)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H29BrClFN2O2S/c1-23(2,3)11-19-25(13-29,16-8-7-15(27)10-17(16)28)20(18-9-14(26)12-33-18)21(30-19)22(31)32-24(4,5)6/h7-10,12,19-21,30H,11H2,1-6H3/t19-,20-,21+,25?/m0/s1
InChIKeyDOQALHKRHZGXLS-OHNBABFVSA-N
XLogP6.97
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 163525778) is tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-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](c2cc(Br)cs2)C1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is DOQALHKRHZGXLS-OHNBABFVSA-N. The full InChI is InChI=1S/C25H29BrClFN2O2S/c1-23(2,3)11-19-25(13-29,16-8-7-15(27)10-17(16)28)20(18-9-14(26)12-33-18)21(30-19)22(31)32-24(4,5)6/h7-10,12,19-21,30H,11H2,1-6H3/t19-,20-,21+,25?/m0/s1.
What are the key properties of tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 555.94 g/mol, XLogP of 6.97, 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,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 163525778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).