ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate

C30H36N2O7 — CID 98306496

About ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate

ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate (PubChem CID 98306496) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
• PubChem CID: 98306496
• Molecular Formula: C30H36N2O7
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.25
• IUPAC Name: ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)CCCN2C(=O)COc3ccc(C(=O)COc4cc(C)ccc4C)cc32)C1
• InChI: InChI=1S/C30H36N2O7/c1-4-37-30(36)23-7-5-13-31(17-23)28(34)8-6-14-32-24-16-22(11-12-26(24)39-19-29(32)35)25(33)18-38-27-15-20(2)9-10-21(27)3/h9-12,15-16,23H,4-8,13-14,17-19H2,1-3H3/t23-/m1/s1
• InChIKey: RNBPAPDFUNIYOV-HSZRJFAPSA-N
• XLogP: 3.87
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate (CID 98306496) is ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CCCN2C(=O)COc3ccc(C(=O)COc4cc(C)ccc4C)cc32)C1.

What is the InChIKey of ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate?

The InChIKey is RNBPAPDFUNIYOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-4-37-30(36)23-7-5-13-31(17-23)28(34)8-6-14-32-24-16-22(11-12-26(24)39-19-29(32)35)25(33)18-38-27-15-20(2)9-10-21(27)3/h9-12,15-16,23H,4-8,13-14,17-19H2,1-3H3/t23-/m1/s1.

What are the key properties of ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate?

ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[4-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]butanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 98306496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).