(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

C23H37NO5 — CID 163318221

About (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid

(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (PubChem CID 163318221) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
• PubChem CID: 163318221
• Molecular Formula: C23H37NO5
• Molecular Weight: 407.55 g/mol
• Exact Mass: 407.27
• IUPAC Name: (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
• SMILES: CCOc1cc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)ccc1OC(C)C
• InChI: InChI=1S/C23H37NO5/c1-6-28-20-13-18(7-8-19(20)29-17(4)5)14-24-12-10-21(25)23(15-24,22(26)27)11-9-16(2)3/h7-8,13,16-17,21,25H,6,9-12,14-15H2,1-5H3,(H,26,27)/t21-,23-/m1/s1
• InChIKey: CLAZPHSCLHELQY-FYYLOGMGSA-N
• XLogP: 3.95
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid (CID 163318221) is (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is CCOc1cc(CN2CC[C@@H](O)[C@](CCC(C)C)(C(=O)O)C2)ccc1OC(C)C.

What is the InChIKey of (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?

The InChIKey is CLAZPHSCLHELQY-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H37NO5/c1-6-28-20-13-18(7-8-19(20)29-17(4)5)14-24-12-10-21(25)23(15-24,22(26)27)11-9-16(2)3/h7-8,13,16-17,21,25H,6,9-12,14-15H2,1-5H3,(H,26,27)/t21-,23-/m1/s1.

What are the key properties of (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid?

(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid has a molecular weight of 407.55 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 163318221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).