1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid

C28H39NO3 — CID 150566284

About 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid

1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 150566284) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 150566284
• Molecular Formula: C28H39NO3
• Molecular Weight: 437.62 g/mol
• Exact Mass: 437.29
• IUPAC Name: 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid
• SMILES: CC[C@@H]1CC[C@@H](C(C)C)[C@H](Oc2ccc3cc(CN4CCC(C(=O)O)CC4)ccc3c2)C1
• InChI: InChI=1S/C28H39NO3/c1-4-20-6-10-26(19(2)3)27(16-20)32-25-9-8-23-15-21(5-7-24(23)17-25)18-29-13-11-22(12-14-29)28(30)31/h5,7-9,15,17,19-20,22,26-27H,4,6,10-14,16,18H2,1-3H3,(H,30,31)/t20-,26+,27-/m1/s1
• InChIKey: IKWXTXIGKMVLNR-JAMKYWPSSA-N
• XLogP: 6.37
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.62
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid (CID 150566284) is 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid is CC[C@@H]1CC[C@@H](C(C)C)[C@H](Oc2ccc3cc(CN4CCC(C(=O)O)CC4)ccc3c2)C1.

What is the InChIKey of 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is IKWXTXIGKMVLNR-JAMKYWPSSA-N. The full InChI is InChI=1S/C28H39NO3/c1-4-20-6-10-26(19(2)3)27(16-20)32-25-9-8-23-15-21(5-7-24(23)17-25)18-29-13-11-22(12-14-29)28(30)31/h5,7-9,15,17,19-20,22,26-27H,4,6,10-14,16,18H2,1-3H3,(H,30,31)/t20-,26+,27-/m1/s1.

What are the key properties of 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid?

1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 437.62 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[(1R,2S,5R)-5-ethyl-2-propan-2-ylcyclohexyl]oxynaphthalen-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 150566284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).