formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate

C21H30N4O6 — CID 172897109

About formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate

formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate (PubChem CID 172897109) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate
• PubChem CID: 172897109
• Molecular Formula: C21H30N4O6
• Molecular Weight: 434.49 g/mol
• Exact Mass: 434.22
• IUPAC Name: formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1cc(C)nc(N2CCC3(CC2)CC(CN2CCCC2)OC3=O)n1.O=CO
• InChI: InChI=1S/C20H28N4O4.CH2O2/c1-14-11-16(17(25)27-2)22-19(21-14)24-9-5-20(6-10-24)12-15(28-18(20)26)13-23-7-3-4-8-23;2-1-3/h11,15H,3-10,12-13H2,1-2H3;1H,(H,2,3)
• InChIKey: CJKMTGNPEXQYCR-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.49
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate?

The IUPAC name of formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate (CID 172897109) is formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate.

What is the SMILES notation for formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate?

The canonical SMILES for formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(C)nc(N2CCC3(CC2)CC(CN2CCCC2)OC3=O)n1.O=CO.

What is the InChIKey of formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate?

The InChIKey is CJKMTGNPEXQYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4.CH2O2/c1-14-11-16(17(25)27-2)22-19(21-14)24-9-5-20(6-10-24)12-15(28-18(20)26)13-23-7-3-4-8-23;2-1-3/h11,15H,3-10,12-13H2,1-2H3;1H,(H,2,3).

What are the key properties of formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate?

formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;methyl 6-methyl-2-[1-oxo-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 172897109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).