tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C28H33N3O5 — CID 68926982

About tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68926982) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 68926982
• Molecular Formula: C28H33N3O5
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.24
• IUPAC Name: tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCc2noc3c(CO)cc(OCc4ccccc4)c(C#N)c23)CC1
• InChI: InChI=1S/C28H33N3O5/c1-28(2,3)35-27(33)31-13-11-19(12-14-31)9-10-23-25-22(16-29)24(15-21(17-32)26(25)36-30-23)34-18-20-7-5-4-6-8-20/h4-8,15,19,32H,9-14,17-18H2,1-3H3
• InChIKey: LRPJRHNYIPQFOC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 68926982) is tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2noc3c(CO)cc(OCc4ccccc4)c(C#N)c23)CC1.

What is the InChIKey of tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is LRPJRHNYIPQFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-28(2,3)35-27(33)31-13-11-19(12-14-31)9-10-23-25-22(16-29)24(15-21(17-32)26(25)36-30-23)34-18-20-7-5-4-6-8-20/h4-8,15,19,32H,9-14,17-18H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[4-cyano-7-(hydroxymethyl)-5-phenylmethoxy-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68926982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).