tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate

C29H44N2O6 — CID 161344273

About tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate

tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate (PubChem CID 161344273) has the molecular formula C29H44N2O6 and a molecular weight of 516.68 g/mol. Its IUPAC name is tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate
• PubChem CID: 161344273
• Molecular Formula: C29H44N2O6
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.32
• IUPAC Name: tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate
• SMILES: CC(C)(C)OC=O.CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCNCC3)cc2c1C(=O)OC
• InChI: InChI=1S/C24H34N2O4.C5H10O2/c1-4-18-20(26(5-2)17-8-12-29-13-9-17)15-22-19(23(18)24(27)28-3)14-21(30-22)16-6-10-25-11-7-16;1-5(2,3)7-4-6/h14-17,25H,4-13H2,1-3H3;4H,1-3H3
• InChIKey: VNBZAGDBEKSHFS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate?

The IUPAC name of tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate (CID 161344273) is tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate.

What is the SMILES notation for tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate?

The canonical SMILES for tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate is CC(C)(C)OC=O.CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCNCC3)cc2c1C(=O)OC.

What is the InChIKey of tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate?

The InChIKey is VNBZAGDBEKSHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4.C5H10O2/c1-4-18-20(26(5-2)17-8-12-29-13-9-17)15-22-19(23(18)24(27)28-3)14-21(30-22)16-6-10-25-11-7-16;1-5(2,3)7-4-6/h14-17,25H,4-13H2,1-3H3;4H,1-3H3.

What are the key properties of tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate?

tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;methyl 5-ethyl-6-[ethyl(oxan-4-yl)amino]-2-piperidin-4-yl-1-benzofuran-4-carboxylate is sourced from PubChem (CID 161344273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).