(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid

C18H23Cl2NO3 — CID 66974993

About (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid

(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid (PubChem CID 66974993) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid
• PubChem CID: 66974993
• Molecular Formula: C18H23Cl2NO3
• Molecular Weight: 372.29 g/mol
• Exact Mass: 371.11
• IUPAC Name: (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid
• SMILES: C=C[C@@H]1OC(C(C)(C)C)CN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C18H23Cl2NO3/c1-5-15-12(11-6-7-13(19)14(20)8-11)9-21(17(22)23)10-16(24-15)18(2,3)4/h5-8,12,15-16H,1,9-10H2,2-4H3,(H,22,23)/t12-,15-,16?/m0/s1
• InChIKey: LBBJTCNULGRUPY-MUWBKCKESA-N
• XLogP: 5.06
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.29
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid?

The IUPAC name of (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid (CID 66974993) is (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid.

What is the SMILES notation for (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid?

The canonical SMILES for (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid is C=C[C@@H]1OC(C(C)(C)C)CN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid?

The InChIKey is LBBJTCNULGRUPY-MUWBKCKESA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-5-15-12(11-6-7-13(19)14(20)8-11)9-21(17(22)23)10-16(24-15)18(2,3)4/h5-8,12,15-16H,1,9-10H2,2-4H3,(H,22,23)/t12-,15-,16?/m0/s1.

What are the key properties of (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid?

(6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid has a molecular weight of 372.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-2-tert-butyl-6-(3,4-dichlorophenyl)-7-ethenyl-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66974993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).