tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate

C28H30Cl2F2N2O2 — CID 66666402

About tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate

tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate (PubChem CID 66666402) has the molecular formula C28H30Cl2F2N2O2 and a molecular weight of 535.46 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
• PubChem CID: 66666402
• Molecular Formula: C28H30Cl2F2N2O2
• Molecular Weight: 535.46 g/mol
• Exact Mass: 534.17
• IUPAC Name: tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
• SMILES: CC(C)=CCN1C(C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@](C#N)(c2ccc(Cl)cc2F)C1C
• InChI: InChI=1S/C28H30Cl2F2N2O2/c1-16(2)12-13-34-17(3)28(15-33,20-11-10-18(29)14-22(20)31)23(19-8-7-9-21(30)24(19)32)25(34)26(35)36-27(4,5)6/h7-12,14,17,23,25H,13H2,1-6H3/t17?,23-,25?,28+/m0/s1
• InChIKey: USXRDMLEEYLKPV-RDBHDABCSA-N
• XLogP: 7.20
• TPSA: 53.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate (CID 66666402) is tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate is CC(C)=CCN1C(C(=O)OC(C)(C)C)[C@H](c2cccc(Cl)c2F)[C@@](C#N)(c2ccc(Cl)cc2F)C1C.

What is the InChIKey of tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

The InChIKey is USXRDMLEEYLKPV-RDBHDABCSA-N. The full InChI is InChI=1S/C28H30Cl2F2N2O2/c1-16(2)12-13-34-17(3)28(15-33,20-11-10-18(29)14-22(20)31)23(19-8-7-9-21(30)24(19)32)25(34)26(35)36-27(4,5)6/h7-12,14,17,23,25H,13H2,1-6H3/t17?,23-,25?,28+/m0/s1.

What are the key properties of tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate has a molecular weight of 535.46 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 66666402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).