formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate

C17H22N2O7 — CID 154923169

About formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate

formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate (PubChem CID 154923169) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
• PubChem CID: 154923169
• Molecular Formula: C17H22N2O7
• Molecular Weight: 366.37 g/mol
• Exact Mass: 366.14
• IUPAC Name: formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cncc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)c1.O=CO
• InChI: InChI=1S/C16H20N2O5.CH2O2/c1-22-16(21)12-6-11(7-17-8-12)15(20)18-2-3-23-14-5-10(9-19)4-13(14)18;2-1-3/h6-8,10,13-14,19H,2-5,9H2,1H3;1H,(H,2,3)/t10-,13+,14?;/m1./s1
• InChIKey: RNXPGOJCVWSECY-YRMCVRIKSA-N
• XLogP: 0.18
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.37
LogP ≤ 5	0.18
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;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate?

The IUPAC name of formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate (CID 154923169) is formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate.

What is the SMILES notation for formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate?

The canonical SMILES for formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate is COC(=O)c1cncc(C(=O)N2CCOC3C[C@H](CO)C[C@@H]32)c1.O=CO.

What is the InChIKey of formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate?

The InChIKey is RNXPGOJCVWSECY-YRMCVRIKSA-N. The full InChI is InChI=1S/C16H20N2O5.CH2O2/c1-22-16(21)12-6-11(7-17-8-12)15(20)18-2-3-23-14-5-10(9-19)4-13(14)18;2-1-3/h6-8,10,13-14,19H,2-5,9H2,1H3;1H,(H,2,3)/t10-,13+,14?;/m1./s1.

What are the key properties of formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate?

formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 154923169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).