tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate

C27H42N2O6 — CID 158093890

About tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 158093890) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate
• PubChem CID: 158093890
• Molecular Formula: C27H42N2O6
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.30
• IUPAC Name: tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate
• SMILES: CCCc1cc(OCC(=O)OC(C)(C)C)c(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1N
• InChI: InChI=1S/C27H42N2O6/c1-8-9-19-15-23(33-17-24(31)34-26(2,3)4)20(16-21(19)28)22(30)14-18-10-12-29(13-11-18)25(32)35-27(5,6)7/h15-16,18H,8-14,17,28H2,1-7H3
• InChIKey: FOKZNSPNQMFXGY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 108.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate (CID 158093890) is tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate is CCCc1cc(OCC(=O)OC(C)(C)C)c(C(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)cc1N.

What is the InChIKey of tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate?

The InChIKey is FOKZNSPNQMFXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-8-9-19-15-23(33-17-24(31)34-26(2,3)4)20(16-21(19)28)22(30)14-18-10-12-29(13-11-18)25(32)35-27(5,6)7/h15-16,18H,8-14,17,28H2,1-7H3.

What are the key properties of tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-propylphenyl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 158093890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).