methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate

C23H33N3O5 — CID 42515644

About methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate

methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate (PubChem CID 42515644) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
• PubChem CID: 42515644
• Molecular Formula: C23H33N3O5
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.24
• IUPAC Name: methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate
• SMILES: COC(=O)C1CCN(C[C@@H](O)COc2cccc(CN(C)Cc3cc(C)no3)c2)CC1
• InChI: InChI=1S/C23H33N3O5/c1-17-11-22(31-24-17)15-25(2)13-18-5-4-6-21(12-18)30-16-20(27)14-26-9-7-19(8-10-26)23(28)29-3/h4-6,11-12,19-20,27H,7-10,13-16H2,1-3H3/t20-/m1/s1
• InChIKey: OJWYPHSSSGPDHS-HXUWFJFHSA-N
• XLogP: 2.24
• TPSA: 88.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate (CID 42515644) is methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate is COC(=O)C1CCN(C[C@@H](O)COc2cccc(CN(C)Cc3cc(C)no3)c2)CC1.

What is the InChIKey of methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?

The InChIKey is OJWYPHSSSGPDHS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-17-11-22(31-24-17)15-25(2)13-18-5-4-6-21(12-18)30-16-20(27)14-26-9-7-19(8-10-26)23(28)29-3/h4-6,11-12,19-20,27H,7-10,13-16H2,1-3H3/t20-/m1/s1.

What are the key properties of methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate?

methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 2.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(2R)-2-hydroxy-3-[3-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]propyl]piperidine-4-carboxylate is sourced from PubChem (CID 42515644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).