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

C29H41N3O7 — CID 71956138

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

ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (PubChem CID 71956138) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
• PubChem CID: 71956138
• Molecular Formula: C29H41N3O7
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.29
• IUPAC Name: ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)C2COC3(CCN(C(=O)CC(C)C)CC3)N2C(=O)c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C29H41N3O7/c1-5-38-28(36)22-10-14-31(15-11-22)27(35)24-19-39-29(12-16-30(17-13-29)25(33)18-20(2)3)32(24)26(34)21-6-8-23(37-4)9-7-21/h6-9,20,22,24H,5,10-19H2,1-4H3
• InChIKey: QMKLULYOBPRVLT-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 105.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate (CID 71956138) is ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate.

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

The canonical SMILES for ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2COC3(CCN(C(=O)CC(C)C)CC3)N2C(=O)c2ccc(OC)cc2)CC1.

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

The InChIKey is QMKLULYOBPRVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-5-38-28(36)22-10-14-31(15-11-22)27(35)24-19-39-29(12-16-30(17-13-29)25(33)18-20(2)3)32(24)26(34)21-6-8-23(37-4)9-7-21/h6-9,20,22,24H,5,10-19H2,1-4H3.

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

ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 543.66 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-(4-methoxybenzoyl)-8-(3-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 71956138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).