[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate

C31H41ClN2O3 — CID 73294151

About [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate

[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate (PubChem CID 73294151) has the molecular formula C31H41ClN2O3 and a molecular weight of 525.13 g/mol. Its IUPAC name is [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate.

Molecular Properties

• Compound Name: [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate
• PubChem CID: 73294151
• Molecular Formula: C31H41ClN2O3
• Molecular Weight: 525.13 g/mol
• Exact Mass: 524.28
• IUPAC Name: [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate
• SMILES: CC1(C)C2CCC1(C)[C@@H](OC(=O)CCCN1CCC(O[C@@H](c3ccc(Cl)cc3)c3ccccn3)CC1)C2
• InChI: InChI=1S/C31H41ClN2O3/c1-30(2)23-13-16-31(30,3)27(21-23)37-28(35)8-6-18-34-19-14-25(15-20-34)36-29(26-7-4-5-17-33-26)22-9-11-24(32)12-10-22/h4-5,7,9-12,17,23,25,27,29H,6,8,13-16,18-21H2,1-3H3/t23?,27-,29-,31?/m0/s1
• InChIKey: LECQRNMGJHDALS-JWEJXVIPSA-N
• XLogP: 6.84
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.13
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate?

The IUPAC name of [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate (CID 73294151) is [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate.

What is the SMILES notation for [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate?

The canonical SMILES for [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate is CC1(C)C2CCC1(C)[C@@H](OC(=O)CCCN1CCC(O[C@@H](c3ccc(Cl)cc3)c3ccccn3)CC1)C2.

What is the InChIKey of [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate?

The InChIKey is LECQRNMGJHDALS-JWEJXVIPSA-N. The full InChI is InChI=1S/C31H41ClN2O3/c1-30(2)23-13-16-31(30,3)27(21-23)37-28(35)8-6-18-34-19-14-25(15-20-34)36-29(26-7-4-5-17-33-26)22-9-11-24(32)12-10-22/h4-5,7,9-12,17,23,25,27,29H,6,8,13-16,18-21H2,1-3H3/t23?,27-,29-,31?/m0/s1.

What are the key properties of [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate?

[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate has a molecular weight of 525.13 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoate is sourced from PubChem (CID 73294151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).