(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

C27H38N2O8 — CID 171322398

About (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid

(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (PubChem CID 171322398) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
• PubChem CID: 171322398
• Molecular Formula: C27H38N2O8
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.26
• IUPAC Name: (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid
• SMILES: CN(C)CCCOc1cccc(CN2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c1.O=CO.O=CO
• InChI: InChI=1S/C25H34N2O4.2CH2O2/c1-26(2)13-7-15-31-22-11-6-10-21(16-22)18-27-14-12-23(28)25(19-27,24(29)30)17-20-8-4-3-5-9-20;2*2-1-3/h3-6,8-11,16,23,28H,7,12-15,17-19H2,1-2H3,(H,29,30);2*1H,(H,2,3)/t23-,25-;;/m1../s1
• InChIKey: DWEJGKAEEJKRCK-BHEHKONASA-N
• XLogP: 2.30
• TPSA: 147.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?

The IUPAC name of (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid (CID 171322398) is (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid.

What is the SMILES notation for (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?

The canonical SMILES for (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is CN(C)CCCOc1cccc(CN2CC[C@@H](O)[C@](Cc3ccccc3)(C(=O)O)C2)c1.O=CO.O=CO.

What is the InChIKey of (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?

The InChIKey is DWEJGKAEEJKRCK-BHEHKONASA-N. The full InChI is InChI=1S/C25H34N2O4.2CH2O2/c1-26(2)13-7-15-31-22-11-6-10-21(16-22)18-27-14-12-23(28)25(19-27,24(29)30)17-20-8-4-3-5-9-20;2*2-1-3/h3-6,8-11,16,23,28H,7,12-15,17-19H2,1-2H3,(H,29,30);2*1H,(H,2,3)/t23-,25-;;/m1../s1.

What are the key properties of (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid?

(3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid has a molecular weight of 518.61 g/mol, XLogP of 2.30, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-benzyl-1-[[3-[3-(dimethylamino)propoxy]phenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 171322398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).