ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate

C32H37N3O9 — CID 98421041

About ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (PubChem CID 98421041) has the molecular formula C32H37N3O9 and a molecular weight of 607.66 g/mol. Its IUPAC name is ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
• PubChem CID: 98421041
• Molecular Formula: C32H37N3O9
• Molecular Weight: 607.66 g/mol
• Exact Mass: 607.25
• IUPAC Name: ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)[C@H]2COC3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)N2C(=O)c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C32H37N3O9/c1-3-41-31(39)22-10-14-33(15-11-22)30(38)25-19-44-32(35(25)29(37)21-4-7-24(40-2)8-5-21)12-16-34(17-13-32)28(36)23-6-9-26-27(18-23)43-20-42-26/h4-9,18,22,25H,3,10-17,19-20H2,1-2H3/t25-/m1/s1
• InChIKey: OFUPKELAUPORKS-RUZDIDTESA-N
• XLogP: 2.70
• TPSA: 124.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (CID 98421041) is ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@H]2COC3(CCN(C(=O)c4ccc5c(c4)OCO5)CC3)N2C(=O)c2ccc(OC)cc2)CC1.

What is the InChIKey of ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?

The InChIKey is OFUPKELAUPORKS-RUZDIDTESA-N. The full InChI is InChI=1S/C32H37N3O9/c1-3-41-31(39)22-10-14-33(15-11-22)30(38)25-19-44-32(35(25)29(37)21-4-7-24(40-2)8-5-21)12-16-34(17-13-32)28(36)23-6-9-26-27(18-23)43-20-42-26/h4-9,18,22,25H,3,10-17,19-20H2,1-2H3/t25-/m1/s1.

What are the key properties of ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate?

ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 607.66 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(3R)-8-(1,3-benzodioxole-5-carbonyl)-4-(4-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 98421041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).