tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C32H47N3O5Si — CID 58018759

About tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018759) has the molecular formula C32H47N3O5Si and a molecular weight of 581.83 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018759
• Molecular Formula: C32H47N3O5Si
• Molecular Weight: 581.83 g/mol
• Exact Mass: 581.33
• IUPAC Name: tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCc2noc3c(CO[Si](C)(C)C(C)(C)C)c(Cn4ccccc4=O)ccc23)CC1
• InChI: InChI=1S/C32H47N3O5Si/c1-31(2,3)39-30(37)34-19-16-23(17-20-34)12-15-27-25-14-13-24(21-35-18-10-9-11-28(35)36)26(29(25)40-33-27)22-38-41(7,8)32(4,5)6/h9-11,13-14,18,23H,12,15-17,19-22H2,1-8H3
• InChIKey: NCYFKWBGVVCMCG-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.83
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018759) is tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2noc3c(CO[Si](C)(C)C(C)(C)C)c(Cn4ccccc4=O)ccc23)CC1.

What is the InChIKey of tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is NCYFKWBGVVCMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O5Si/c1-31(2,3)39-30(37)34-19-16-23(17-20-34)12-15-27-25-14-13-24(21-35-18-10-9-11-28(35)36)26(29(25)40-33-27)22-38-41(7,8)32(4,5)6/h9-11,13-14,18,23H,12,15-17,19-22H2,1-8H3.

What are the key properties of tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 581.83 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-oxo-1-pyridinyl)methyl]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).