tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

C23H27ClF3N3O6S — CID 59543573

About tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59543573) has the molecular formula C23H27ClF3N3O6S and a molecular weight of 566.00 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59543573
• Molecular Formula: C23H27ClF3N3O6S
• Molecular Weight: 566.00 g/mol
• Exact Mass: 565.13
• IUPAC Name: tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C23H27ClF3N3O6S/c1-13(23(25,26)27)35-14-5-6-18(16(24)9-14)37(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)36-21(2,3)4/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,29,31)/t13?,15-,17+/m1/s1
• InChIKey: WOSKZEUXIRAPHD-RHBCBLIFSA-N
• XLogP: 3.99
• TPSA: 125.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.00
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate (CID 59543573) is tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is CC(Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F.

What is the InChIKey of tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is WOSKZEUXIRAPHD-RHBCBLIFSA-N. The full InChI is InChI=1S/C23H27ClF3N3O6S/c1-13(23(25,26)27)35-14-5-6-18(16(24)9-14)37(33,34)15-10-17(19(31)29-22(12-28)7-8-22)30(11-15)20(32)36-21(2,3)4/h5-6,9,13,15,17H,7-8,10-11H2,1-4H3,(H,29,31)/t13?,15-,17+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 566.00 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-[(1-cyanocyclopropyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59543573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).