tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C22H32F5N3O5 — CID 10436464

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 10436464) has the molecular formula C22H32F5N3O5 and a molecular weight of 513.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 10436464
• Molecular Formula: C22H32F5N3O5
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.23
• IUPAC Name: tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)=C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C22H32F5N3O5/c1-11(2)14(16(31)21(23,24)22(25,26)27)28-17(32)13-9-8-10-30(13)18(33)15(12(3)4)29-19(34)35-20(5,6)7/h12-13,15H,8-10H2,1-7H3,(H,28,32)(H,29,34)/t13-,15-/m0/s1
• InChIKey: HZKCUFKSGPAMDH-ZFWWWQNUSA-N
• XLogP: 3.70
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 10436464) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)=C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)C(F)(F)C(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is HZKCUFKSGPAMDH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H32F5N3O5/c1-11(2)14(16(31)21(23,24)22(25,26)27)28-17(32)13-9-8-10-30(13)18(33)15(12(3)4)29-19(34)35-20(5,6)7/h12-13,15H,8-10H2,1-7H3,(H,28,32)(H,29,34)/t13-,15-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 513.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 10436464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).