tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate

C35H51N3O8 — CID 70954339

About tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate

tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate (PubChem CID 70954339) has the molecular formula C35H51N3O8 and a molecular weight of 641.81 g/mol. Its IUPAC name is tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate
• PubChem CID: 70954339
• Molecular Formula: C35H51N3O8
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.37
• IUPAC Name: tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate
• SMILES: COCCCOc1cc(C(=O)N(C(C)C)C2CC(COC(=O)NCCc3ccccc3)CN(C(=O)OC(C)(C)C)C2)ccc1OC
• InChI: InChI=1S/C35H51N3O8/c1-25(2)38(32(39)28-14-15-30(43-7)31(21-28)44-19-11-18-42-6)29-20-27(22-37(23-29)34(41)46-35(3,4)5)24-45-33(40)36-17-16-26-12-9-8-10-13-26/h8-10,12-15,21,25,27,29H,11,16-20,22-24H2,1-7H3,(H,36,40)
• InChIKey: XLIGHLKOZRQQAP-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 115.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate (CID 70954339) is tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate is COCCCOc1cc(C(=O)N(C(C)C)C2CC(COC(=O)NCCc3ccccc3)CN(C(=O)OC(C)(C)C)C2)ccc1OC.

What is the InChIKey of tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate?

The InChIKey is XLIGHLKOZRQQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O8/c1-25(2)38(32(39)28-14-15-30(43-7)31(21-28)44-19-11-18-42-6)29-20-27(22-37(23-29)34(41)46-35(3,4)5)24-45-33(40)36-17-16-26-12-9-8-10-13-26/h8-10,12-15,21,25,27,29H,11,16-20,22-24H2,1-7H3,(H,36,40).

What are the key properties of tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate?

tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate has a molecular weight of 641.81 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]-5-(2-phenylethylcarbamoyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 70954339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).