ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C20H29N3O7S — CID 53052107

About ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 53052107) has the molecular formula C20H29N3O7S and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
• PubChem CID: 53052107
• Molecular Formula: C20H29N3O7S
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.17
• IUPAC Name: ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
• SMILES: CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCC3(CC2)OCCO3)cn1C
• InChI: InChI=1S/C20H29N3O7S/c1-3-28-19(25)17-13-15(14-21(17)2)31(26,27)23-8-4-5-16(23)18(24)22-9-6-20(7-10-22)29-11-12-30-20/h13-14,16H,3-12H2,1-2H3
• InChIKey: ZFPDAMBMDZUYLD-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 107.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 53052107) is ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCC3(CC2)OCCO3)cn1C.

What is the InChIKey of ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

The InChIKey is ZFPDAMBMDZUYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O7S/c1-3-28-19(25)17-13-15(14-21(17)2)31(26,27)23-8-4-5-16(23)18(24)22-9-6-20(7-10-22)29-11-12-30-20/h13-14,16H,3-12H2,1-2H3.

What are the key properties of ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?

ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 53052107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).