4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid

C27H38N2O10 — CID 69318661

About 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid

4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid (PubChem CID 69318661) has the molecular formula C27H38N2O10 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid
• PubChem CID: 69318661
• Molecular Formula: C27H38N2O10
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.25
• IUPAC Name: 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid
• SMILES: CO[C@H]1CCC[C@H]1Oc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12.O=C(O)C(=O)O
• InChI: InChI=1S/C25H36N2O6.C2H2O4/c1-29-19-4-2-5-20(19)32-21-6-3-7-22-23(21)24(26-33-22)31-16-18-8-12-27(13-9-18)17-25(28)10-14-30-15-11-25;3-1(4)2(5)6/h3,6-7,18-20,28H,2,4-5,8-17H2,1H3;(H,3,4)(H,5,6)/t19-,20+;/m0./s1
• InChIKey: FUNQRQHBONGPPP-CMXBXVFLSA-N
• XLogP: 2.56
• TPSA: 161.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid?

The IUPAC name of 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid (CID 69318661) is 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid.

What is the SMILES notation for 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid?

The canonical SMILES for 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid is CO[C@H]1CCC[C@H]1Oc1cccc2onc(OCC3CCN(CC4(O)CCOCC4)CC3)c12.O=C(O)C(=O)O.

What is the InChIKey of 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid?

The InChIKey is FUNQRQHBONGPPP-CMXBXVFLSA-N. The full InChI is InChI=1S/C25H36N2O6.C2H2O4/c1-29-19-4-2-5-20(19)32-21-6-3-7-22-23(21)24(26-33-22)31-16-18-8-12-27(13-9-18)17-25(28)10-14-30-15-11-25;3-1(4)2(5)6/h3,6-7,18-20,28H,2,4-5,8-17H2,1H3;(H,3,4)(H,5,6)/t19-,20+;/m0./s1.

What are the key properties of 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid?

4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid has a molecular weight of 550.61 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[(1R,2S)-2-methoxycyclopentyl]oxy-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]methyl]oxan-4-ol;oxalic acid is sourced from PubChem (CID 69318661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).