methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate

C21H29N3O5 — CID 172667547

About methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate

methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate (PubChem CID 172667547) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate
• PubChem CID: 172667547
• Molecular Formula: C21H29N3O5
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.21
• IUPAC Name: methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cccnc1N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O
• InChI: InChI=1S/C21H29N3O5/c1-28-19(26)17-3-2-8-22-18(17)24-11-6-21(7-12-24)13-16(29-20(21)27)14-23-9-4-15(25)5-10-23/h2-3,8,15-16,25H,4-7,9-14H2,1H3
• InChIKey: PIFMSKXZXHSSRN-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate (CID 172667547) is methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1CCC2(CC1)CC(CN1CCC(O)CC1)OC2=O.

What is the InChIKey of methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate?

The InChIKey is PIFMSKXZXHSSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-28-19(26)17-3-2-8-22-18(17)24-11-6-21(7-12-24)13-16(29-20(21)27)14-23-9-4-15(25)5-10-23/h2-3,8,15-16,25H,4-7,9-14H2,1H3.

What are the key properties of methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate?

methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylate is sourced from PubChem (CID 172667547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).