ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate

C27H30N2O8 — CID 93319660

About ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate (PubChem CID 93319660) has the molecular formula C27H30N2O8 and a molecular weight of 510.54 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
• PubChem CID: 93319660
• Molecular Formula: C27H30N2O8
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.20
• IUPAC Name: ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4ccccc4OC)cc32)C1
• InChI: InChI=1S/C27H30N2O8/c1-3-35-27(33)19-7-6-12-28(14-19)25(31)15-29-20-13-18(10-11-22(20)37-17-26(29)32)21(30)16-36-24-9-5-4-8-23(24)34-2/h4-5,8-11,13,19H,3,6-7,12,14-17H2,1-2H3/t19-/m0/s1
• InChIKey: IRQYELWNNZTGSN-IBGZPJMESA-N
• XLogP: 2.48
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate (CID 93319660) is ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CN2C(=O)COc3ccc(C(=O)COc4ccccc4OC)cc32)C1.

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

The InChIKey is IRQYELWNNZTGSN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N2O8/c1-3-35-27(33)19-7-6-12-28(14-19)25(31)15-29-20-13-18(10-11-22(20)37-17-26(29)32)21(30)16-36-24-9-5-4-8-23(24)34-2/h4-5,8-11,13,19H,3,6-7,12,14-17H2,1-2H3/t19-/m0/s1.

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

ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 510.54 g/mol, XLogP of 2.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 93319660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).