[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

C23H25N3O5 — CID 175406194

About [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate

[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 175406194) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
• PubChem CID: 175406194
• Molecular Formula: C23H25N3O5
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate
• SMILES: COc1cc(-c2ccc3oc(=O)n(C)c3c2)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C
• InChI: InChI=1S/C23H25N3O5/c1-23(2,3)25-21(27)30-17(13-24)10-16-7-6-15(12-20(16)29-5)14-8-9-19-18(11-14)26(4)22(28)31-19/h6-9,11-12,17H,10H2,1-5H3,(H,25,27)/t17-/m0/s1
• InChIKey: LKYMIJJULFPNIK-KRWDZBQOSA-N
• XLogP: 3.77
• TPSA: 106.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

The IUPAC name of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate (CID 175406194) is [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate.

What is the SMILES notation for [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

The canonical SMILES for [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is COc1cc(-c2ccc3oc(=O)n(C)c3c2)ccc1C[C@@H](C#N)OC(=O)NC(C)(C)C.

What is the InChIKey of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

The InChIKey is LKYMIJJULFPNIK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)25-21(27)30-17(13-24)10-16-7-6-15(12-20(16)29-5)14-8-9-19-18(11-14)26(4)22(28)31-19/h6-9,11-12,17H,10H2,1-5H3,(H,25,27)/t17-/m0/s1.

What are the key properties of [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate?

[(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 423.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-cyano-2-[2-methoxy-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 175406194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).