formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C23H30N4O7 — CID 154914372

About formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 154914372) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 154914372
• Molecular Formula: C23H30N4O7
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.21
• IUPAC Name: formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• SMILES: Cc1cc(C[C@@H]2CN(Cc3ccccc3OCCn3ccnc3)C[C@@H]2O)on1.O=CO.O=CO
• InChI: InChI=1S/C21H26N4O3.2CH2O2/c1-16-10-19(28-23-16)11-18-13-25(14-20(18)26)12-17-4-2-3-5-21(17)27-9-8-24-7-6-22-15-24;2*2-1-3/h2-7,10,15,18,20,26H,8-9,11-14H2,1H3;2*1H,(H,2,3)/t18-,20+;;/m1../s1
• InChIKey: PJCXWUHKLCNYRB-MTCGPQPOSA-N
• XLogP: 1.70
• TPSA: 151.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
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;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 154914372) is formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is Cc1cc(C[C@@H]2CN(Cc3ccccc3OCCn3ccnc3)C[C@@H]2O)on1.O=CO.O=CO.

What is the InChIKey of formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The InChIKey is PJCXWUHKLCNYRB-MTCGPQPOSA-N. The full InChI is InChI=1S/C21H26N4O3.2CH2O2/c1-16-10-19(28-23-16)11-18-13-25(14-20(18)26)12-17-4-2-3-5-21(17)27-9-8-24-7-6-22-15-24;2*2-1-3/h2-7,10,15,18,20,26H,8-9,11-14H2,1H3;2*1H,(H,2,3)/t18-,20+;;/m1../s1.

What are the key properties of formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 474.51 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;(3R,4R)-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 154914372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).