tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid

C24H35N3O5 — CID 67448689

About tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid

tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid (PubChem CID 67448689) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid
• PubChem CID: 67448689
• Molecular Formula: C24H35N3O5
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.26
• IUPAC Name: tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid
• SMILES: C[C@@H](COC1CCN(c2nc3ccc(OC4CCC4)cc3o2)CC1)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C24H35N3O5/c1-16(27(23(28)29)24(2,3)4)15-30-17-10-12-26(13-11-17)22-25-20-9-8-19(14-21(20)32-22)31-18-6-5-7-18/h8-9,14,16-18H,5-7,10-13,15H2,1-4H3,(H,28,29)/t16-/m0/s1
• InChIKey: VKBRUCOAUZVNPP-INIZCTEOSA-N
• XLogP: 4.91
• TPSA: 88.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid (CID 67448689) is tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid.

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

The canonical SMILES for tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid is C[C@@H](COC1CCN(c2nc3ccc(OC4CCC4)cc3o2)CC1)N(C(=O)O)C(C)(C)C.

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

The InChIKey is VKBRUCOAUZVNPP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-16(27(23(28)29)24(2,3)4)15-30-17-10-12-26(13-11-17)22-25-20-9-8-19(14-21(20)32-22)31-18-6-5-7-18/h8-9,14,16-18H,5-7,10-13,15H2,1-4H3,(H,28,29)/t16-/m0/s1.

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

tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid has a molecular weight of 445.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S)-1-[1-(6-cyclobutyloxy-1,3-benzoxazol-2-yl)piperidin-4-yl]oxypropan-2-yl]carbamic acid is sourced from PubChem (CID 67448689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).