tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate

C22H29ClF3N3O6S — CID 70843660

About tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 70843660) has the molecular formula C22H29ClF3N3O6S and a molecular weight of 556.00 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate
• PubChem CID: 70843660
• Molecular Formula: C22H29ClF3N3O6S
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.14
• IUPAC Name: tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate
• SMILES: C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(N)CC3)N(C(=O)OC(C)(C)C)C2)c(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C22H29ClF3N3O6S/c1-12(22(24,25)26)34-13-5-6-17(15(23)9-13)36(32,33)14-10-16(18(30)28-21(27)7-8-21)29(11-14)19(31)35-20(2,3)4/h5-6,9,12,14,16H,7-8,10-11,27H2,1-4H3,(H,28,30)/t12-,14+,16-/m0/s1
• InChIKey: GWHJAYAFQRXWGV-BJJXKVORSA-N
• XLogP: 3.39
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate (CID 70843660) is tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate is C[C@H](Oc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(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)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate?

The InChIKey is GWHJAYAFQRXWGV-BJJXKVORSA-N. The full InChI is InChI=1S/C22H29ClF3N3O6S/c1-12(22(24,25)26)34-13-5-6-17(15(23)9-13)36(32,33)14-10-16(18(30)28-21(27)7-8-21)29(11-14)19(31)35-20(2,3)4/h5-6,9,12,14,16H,7-8,10-11,27H2,1-4H3,(H,28,30)/t12-,14+,16-/m0/s1.

What are the key properties of tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 556.00 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[(1-aminocyclopropyl)carbamoyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 70843660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).