tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate

C25H37N3O5 — CID 86658707

About tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate (PubChem CID 86658707) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate
• PubChem CID: 86658707
• Molecular Formula: C25H37N3O5
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.27
• IUPAC Name: tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate
• SMILES: C[C@@H](COC1CCN(c2nc3ccc(OCCC4CC4)cc3o2)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37N3O5/c1-17(26-24(29)33-25(2,3)4)16-31-19-9-12-28(13-10-19)23-27-21-8-7-20(15-22(21)32-23)30-14-11-18-5-6-18/h7-8,15,17-19H,5-6,9-14,16H2,1-4H3,(H,26,29)/t17-/m0/s1
• InChIKey: SCRJXACFKLHKMO-KRWDZBQOSA-N
• XLogP: 4.91
• TPSA: 86.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate (CID 86658707) is tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate is C[C@@H](COC1CCN(c2nc3ccc(OCCC4CC4)cc3o2)CC1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate?

The InChIKey is SCRJXACFKLHKMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-17(26-24(29)33-25(2,3)4)16-31-19-9-12-28(13-10-19)23-27-21-8-7-20(15-22(21)32-23)30-14-11-18-5-6-18/h7-8,15,17-19H,5-6,9-14,16H2,1-4H3,(H,26,29)/t17-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[1-[6-(2-cyclopropylethoxy)-1,3-benzoxazol-2-yl]piperidin-4-yl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 86658707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).