tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C26H32N2O3 — CID 58018627

About tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018627) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018627
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: C/C=C/c1c2ccccc2cc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C26H32N2O3/c1-5-8-21-20-10-7-6-9-19(20)17-22-23(27-31-24(21)22)12-11-18-13-15-28(16-14-18)25(29)30-26(2,3)4/h5-10,17-18H,11-16H2,1-4H3/b8-5+
• InChIKey: UHLYIBIUVJCHNG-VMPITWQZSA-N
• XLogP: 6.59
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018627) is tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is C/C=C/c1c2ccccc2cc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

What is the InChIKey of tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is UHLYIBIUVJCHNG-VMPITWQZSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-8-21-20-10-7-6-9-19(20)17-22-23(27-31-24(21)22)12-11-18-13-15-28(16-14-18)25(29)30-26(2,3)4/h5-10,17-18H,11-16H2,1-4H3/b8-5+.

What are the key properties of tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[9-[(E)-prop-1-enyl]benzo[f][1,2]benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).