tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate

C32H32ClN3O6 — CID 155045206

About tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate

tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate (PubChem CID 155045206) has the molecular formula C32H32ClN3O6 and a molecular weight of 590.08 g/mol. Its IUPAC name is tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate
• PubChem CID: 155045206
• Molecular Formula: C32H32ClN3O6
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.20
• IUPAC Name: tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(C(=O)NC(CN2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C32H32ClN3O6/c1-31(2,3)41-29(39)22-11-9-21(10-12-22)28(38)34-26(27(37)20-7-5-4-6-8-20)18-36-16-15-32(19-36)24-17-23(33)13-14-25(24)35-30(40)42-32/h4-14,17,26H,15-16,18-19H2,1-3H3,(H,34,38)(H,35,40)
• InChIKey: WZYIUYXCMABBKR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate?

The IUPAC name of tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate (CID 155045206) is tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate.

What is the SMILES notation for tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate?

The canonical SMILES for tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(=O)NC(CN2CCC3(C2)OC(=O)Nc2ccc(Cl)cc23)C(=O)c2ccccc2)cc1.

What is the InChIKey of tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate?

The InChIKey is WZYIUYXCMABBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O6/c1-31(2,3)41-29(39)22-11-9-21(10-12-22)28(38)34-26(27(37)20-7-5-4-6-8-20)18-36-16-15-32(19-36)24-17-23(33)13-14-25(24)35-30(40)42-32/h4-14,17,26H,15-16,18-19H2,1-3H3,(H,34,38)(H,35,40).

What are the key properties of tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate?

tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate has a molecular weight of 590.08 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-1-phenylpropan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 155045206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).