tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate

C23H32Cl2N2O6 — CID 66975120

About tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate

tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 66975120) has the molecular formula C23H32Cl2N2O6 and a molecular weight of 503.42 g/mol. Its IUPAC name is tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
• PubChem CID: 66975120
• Molecular Formula: C23H32Cl2N2O6
• Molecular Weight: 503.42 g/mol
• Exact Mass: 502.16
• IUPAC Name: tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H](COCC(=O)N2CCOCC2)C1
• InChI: InChI=1S/C23H32Cl2N2O6/c1-23(2,3)33-22(29)27-8-11-32-21(16-4-5-18(24)19(25)12-16)17(13-27)14-31-15-20(28)26-6-9-30-10-7-26/h4-5,12,17,21H,6-11,13-15H2,1-3H3/t17-,21+/m1/s1
• InChIKey: DCBQNLZSHZEZBB-UTKZUKDTSA-N
• XLogP: 3.79
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.42
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?

The IUPAC name of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate (CID 66975120) is tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate.

What is the SMILES notation for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?

The canonical SMILES for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H](COCC(=O)N2CCOCC2)C1.

What is the InChIKey of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?

The InChIKey is DCBQNLZSHZEZBB-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H32Cl2N2O6/c1-23(2,3)33-22(29)27-8-11-32-21(16-4-5-18(24)19(25)12-16)17(13-27)14-31-15-20(28)26-6-9-30-10-7-26/h4-5,12,17,21H,6-11,13-15H2,1-3H3/t17-,21+/m1/s1.

What are the key properties of tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate?

tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 503.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7R)-7-(3,4-dichlorophenyl)-6-[(2-morpholin-4-yl-2-oxoethoxy)methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 66975120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).