tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate

C29H33N3O6 — CID 149316850

About tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate

tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 149316850) has the molecular formula C29H33N3O6 and a molecular weight of 519.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 149316850
• Molecular Formula: C29H33N3O6
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate
• SMILES: Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)cc3)cc21
• InChI: InChI=1S/C29H33N3O6/c1-29(2,3)38-28(35)32-12-5-13-36-26(18-32)24(33)15-20(17-30)14-19-6-8-21(9-7-19)22-10-11-25-23(16-22)31(4)27(34)37-25/h6-11,16,20,26H,5,12-15,18H2,1-4H3/t20-,26+/m1/s1
• InChIKey: XZRGQSAVAZQSIT-IBVKSMDESA-N
• XLogP: 4.47
• TPSA: 114.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate (CID 149316850) is tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)CC(=O)[C@@H]4CN(C(=O)OC(C)(C)C)CCCO4)cc3)cc21.

What is the InChIKey of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is XZRGQSAVAZQSIT-IBVKSMDESA-N. The full InChI is InChI=1S/C29H33N3O6/c1-29(2,3)38-28(35)32-12-5-13-36-26(18-32)24(33)15-20(17-30)14-19-6-8-21(9-7-19)22-10-11-25-23(16-22)31(4)27(34)37-25/h6-11,16,20,26H,5,12-15,18H2,1-4H3/t20-,26+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate?

tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 519.60 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(3R)-3-cyano-4-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]butanoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 149316850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).