tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate

C46H64Cl2N2O7Si — CID 86639853

About tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate (PubChem CID 86639853) has the molecular formula C46H64Cl2N2O7Si and a molecular weight of 856.02 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 86639853
• Molecular Formula: C46H64Cl2N2O7Si
• Molecular Weight: 856.02 g/mol
• Exact Mass: 854.39
• IUPAC Name: tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate
• SMILES: COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1
• InChI: InChI=1S/C46H64Cl2N2O7Si/c1-31-24-40(47)42(41(48)25-31)55-23-22-54-36-17-13-34(14-18-36)38-19-20-49(44(52)56-45(2,3)4)30-39(38)43(51)50(35-15-16-35)29-33-26-32(12-11-21-53-8)27-37(28-33)57-58(9,10)46(5,6)7/h13-14,17-18,24-28,35,38-39H,11-12,15-16,19-23,29-30H2,1-10H3/t38-,39+/m1/s1
• InChIKey: DSLSZIAAVAEXPF-RGULYWFUSA-N
• XLogP: 11.25
• TPSA: 86.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.02
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate (CID 86639853) is tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(O[Si](C)(C)C(C)(C)C)c1.

What is the InChIKey of tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is DSLSZIAAVAEXPF-RGULYWFUSA-N. The full InChI is InChI=1S/C46H64Cl2N2O7Si/c1-31-24-40(47)42(41(48)25-31)55-23-22-54-36-17-13-34(14-18-36)38-19-20-49(44(52)56-45(2,3)4)30-39(38)43(51)50(35-15-16-35)29-33-26-32(12-11-21-53-8)27-37(28-33)57-58(9,10)46(5,6)7/h13-14,17-18,24-28,35,38-39H,11-12,15-16,19-23,29-30H2,1-10H3/t38-,39+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 856.02 g/mol, XLogP of 11.25, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[[3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methoxypropyl)phenyl]methyl-cyclopropylcarbamoyl]-4-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86639853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).