formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C21H30N2O6S — CID 172913400

About formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172913400) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 172913400
• Molecular Formula: C21H30N2O6S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.18
• IUPAC Name: formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: Cc1ccc(C(=O)N2CCC3(CC2)CC(CN2CCC(O)CC2)OC3=O)s1.O=CO
• InChI: InChI=1S/C20H28N2O4S.CH2O2/c1-14-2-3-17(27-14)18(24)22-10-6-20(7-11-22)12-16(26-19(20)25)13-21-8-4-15(23)5-9-21;2-1-3/h2-3,15-16,23H,4-13H2,1H3;1H,(H,2,3)
• InChIKey: YOJIHXVAPIWXCD-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172913400) is formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1ccc(C(=O)N2CCC3(CC2)CC(CN2CCC(O)CC2)OC3=O)s1.O=CO.

What is the InChIKey of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is YOJIHXVAPIWXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S.CH2O2/c1-14-2-3-17(27-14)18(24)22-10-6-20(7-11-22)12-16(26-19(20)25)13-21-8-4-15(23)5-9-21;2-1-3/h2-3,15-16,23H,4-13H2,1H3;1H,(H,2,3).

What are the key properties of formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 438.55 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172913400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).