ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate

C28H33N3O6S — CID 98420981

About ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate (PubChem CID 98420981) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
• PubChem CID: 98420981
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2COC3(CCN(C(=O)c4cccs4)CC3)N2C(=O)c2ccccc2)C1
• InChI: InChI=1S/C28H33N3O6S/c1-2-36-27(35)21-10-6-14-30(18-21)25(33)22-19-37-28(31(22)24(32)20-8-4-3-5-9-20)12-15-29(16-13-28)26(34)23-11-7-17-38-23/h3-5,7-9,11,17,21-22H,2,6,10,12-16,18-19H2,1H3/t21-,22-/m1/s1
• InChIKey: NOOOTTVQLWLMFH-FGZHOGPDSA-N
• XLogP: 3.02
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate (CID 98420981) is ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2COC3(CCN(C(=O)c4cccs4)CC3)N2C(=O)c2ccccc2)C1.

What is the InChIKey of ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?

The InChIKey is NOOOTTVQLWLMFH-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-2-36-27(35)21-10-6-14-30(18-21)25(33)22-19-37-28(31(22)24(32)20-8-4-3-5-9-20)12-15-29(16-13-28)26(34)23-11-7-17-38-23/h3-5,7-9,11,17,21-22H,2,6,10,12-16,18-19H2,1H3/t21-,22-/m1/s1.

What are the key properties of ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate?

ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 539.65 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[(3R)-4-benzoyl-8-(thiophene-2-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 98420981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).