1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid

C31H28ClN3O6 — CID 155045162

About 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 155045162) has the molecular formula C31H28ClN3O6 and a molecular weight of 574.03 g/mol. Its IUPAC name is 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 155045162
• Molecular Formula: C31H28ClN3O6
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.17
• IUPAC Name: 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccc(C4(C(=O)O)CC4)cc3)C2)O1
• InChI: InChI=1S/C31H28ClN3O6/c32-22-10-11-24-23(17-22)31(41-29(40)34-24)14-15-35(18-31)27(37)25(16-19-4-2-1-3-5-19)33-26(36)20-6-8-21(9-7-20)30(12-13-30)28(38)39/h1-11,17,25H,12-16,18H2,(H,33,36)(H,34,40)(H,38,39)
• InChIKey: ZADXKYZQPPZVSB-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid (CID 155045162) is 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid is O=C1Nc2ccc(Cl)cc2C2(CCN(C(=O)C(Cc3ccccc3)NC(=O)c3ccc(C4(C(=O)O)CC4)cc3)C2)O1.

What is the InChIKey of 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is ZADXKYZQPPZVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O6/c32-22-10-11-24-23(17-22)31(41-29(40)34-24)14-15-35(18-31)27(37)25(16-19-4-2-1-3-5-19)33-26(36)20-6-8-21(9-7-20)30(12-13-30)28(38)39/h1-11,17,25H,12-16,18H2,(H,33,36)(H,34,40)(H,38,39).

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

1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 574.03 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155045162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).