tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine

C27H43N3O3 — CID 68920129

About tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine

tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine (PubChem CID 68920129) has the molecular formula C27H43N3O3 and a molecular weight of 457.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
• PubChem CID: 68920129
• Molecular Formula: C27H43N3O3
• Molecular Weight: 457.66 g/mol
• Exact Mass: 457.33
• IUPAC Name: tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine
• SMILES: CC(C)=CCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C.CNC
• InChI: InChI=1S/C25H36N2O3.C2H7N/c1-17(2)7-9-20-10-11-21-22(26-30-23(21)18(20)3)12-8-19-13-15-27(16-14-19)24(28)29-25(4,5)6;1-3-2/h7,10-11,19H,8-9,12-16H2,1-6H3;3H,1-2H3
• InChIKey: IIKIASDJFZYZTA-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

The IUPAC name of tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine (CID 68920129) is tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine.

What is the SMILES notation for tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

The canonical SMILES for tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine is CC(C)=CCc1ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc2c1C.CNC.

What is the InChIKey of tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

The InChIKey is IIKIASDJFZYZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3.C2H7N/c1-17(2)7-9-20-10-11-21-22(26-30-23(21)18(20)3)12-8-19-13-15-27(16-14-19)24(28)29-25(4,5)6;1-3-2/h7,10-11,19H,8-9,12-16H2,1-6H3;3H,1-2H3.

What are the key properties of tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine?

tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine has a molecular weight of 457.66 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-methyl-6-(3-methylbut-2-enyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate;N-methylmethanamine is sourced from PubChem (CID 68920129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).