ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate

C22H29NO3S2 — CID 10598185

About ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate (PubChem CID 10598185) has the molecular formula C22H29NO3S2 and a molecular weight of 419.61 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate
• PubChem CID: 10598185
• Molecular Formula: C22H29NO3S2
• Molecular Weight: 419.61 g/mol
• Exact Mass: 419.16
• IUPAC Name: ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(CCOC=C(c2sccc2C)c2sccc2C)C1
• InChI: InChI=1S/C22H29NO3S2/c1-4-26-22(24)18-6-5-9-23(14-18)10-11-25-15-19(20-16(2)7-12-27-20)21-17(3)8-13-28-21/h7-8,12-13,15,18H,4-6,9-11,14H2,1-3H3/t18-/m1/s1
• InChIKey: JAEQGPUSRTXAJP-GOSISDBHSA-N
• XLogP: 5.11
• TPSA: 38.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate (CID 10598185) is ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCOC=C(c2sccc2C)c2sccc2C)C1.

What is the InChIKey of ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate?

The InChIKey is JAEQGPUSRTXAJP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29NO3S2/c1-4-26-22(24)18-6-5-9-23(14-18)10-11-25-15-19(20-16(2)7-12-27-20)21-17(3)8-13-28-21/h7-8,12-13,15,18H,4-6,9-11,14H2,1-3H3/t18-/m1/s1.

What are the key properties of ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate?

ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate has a molecular weight of 419.61 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[2-[2,2-bis(3-methylthiophen-2-yl)ethenoxy]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 10598185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).