tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C26H38N2O6 — CID 58018829

About tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018829) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018829
• Molecular Formula: C26H38N2O6
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.27
• IUPAC Name: tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: COCC1(COc2ccc3c(CCC4CCN(C(=O)OC(C)(C)C)CC4)noc3c2CO)CC1
• InChI: InChI=1S/C26H38N2O6/c1-25(2,3)33-24(30)28-13-9-18(10-14-28)5-7-21-19-6-8-22(20(15-29)23(19)34-27-21)32-17-26(11-12-26)16-31-4/h6,8,18,29H,5,7,9-17H2,1-4H3
• InChIKey: UILIOAQIKYBIFI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018829) is tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is COCC1(COc2ccc3c(CCC4CCN(C(=O)OC(C)(C)C)CC4)noc3c2CO)CC1.

What is the InChIKey of tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is UILIOAQIKYBIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-25(2,3)33-24(30)28-13-9-18(10-14-28)5-7-21-19-6-8-22(20(15-29)23(19)34-27-21)32-17-26(11-12-26)16-31-4/h6,8,18,29H,5,7,9-17H2,1-4H3.

What are the key properties of tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[7-(hydroxymethyl)-6-[[1-(methoxymethyl)cyclopropyl]methoxy]-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).