tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

C28H35FN3O5P — CID 162738538

About tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 162738538) has the molecular formula C28H35FN3O5P and a molecular weight of 543.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 162738538
• Molecular Formula: C28H35FN3O5P
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.23
• IUPAC Name: tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(P(C)(C)=O)cc3)cc2F)C1
• InChI: InChI=1S/C28H35FN3O5P/c1-28(2,3)37-27(34)32-13-6-14-36-25(18-32)26(33)31-22(17-30)15-21-8-7-20(16-24(21)29)19-9-11-23(12-10-19)38(4,5)35/h7-12,16,22,25H,6,13-15,18H2,1-5H3,(H,31,33)/t22-,25-/m0/s1
• InChIKey: NAFLZHRJAHOCRG-DHLKQENFSA-N
• XLogP: 4.32
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate (CID 162738538) is tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCO[C@H](C(=O)N[C@H](C#N)Cc2ccc(-c3ccc(P(C)(C)=O)cc3)cc2F)C1.

What is the InChIKey of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is NAFLZHRJAHOCRG-DHLKQENFSA-N. The full InChI is InChI=1S/C28H35FN3O5P/c1-28(2,3)37-27(34)32-13-6-14-36-25(18-32)26(33)31-22(17-30)15-21-8-7-20(16-24(21)29)19-9-11-23(12-10-19)38(4,5)35/h7-12,16,22,25H,6,13-15,18H2,1-5H3,(H,31,33)/t22-,25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate?

tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 543.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(1S)-1-cyano-2-[4-(4-dimethylphosphorylphenyl)-2-fluorophenyl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 162738538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).