tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C28H34N2O8 — CID 23748274

About tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23748274) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23748274
• Molecular Formula: C28H34N2O8
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.23
• IUPAC Name: tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NCc2ccc3c(c2)OCO3)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C28H34N2O8/c1-27(2,3)38-24(32)11-12-28(26(33)29-16-19-5-10-22-23(15-19)37-18-36-22)17-35-25(30-28)20-6-8-21(9-7-20)34-14-4-13-31/h5-10,15,31H,4,11-14,16-18H2,1-3H3,(H,29,33)/t28-/m1/s1
• InChIKey: QLHFRFIYBNQVNY-MUUNZHRXSA-N
• XLogP: 3.13
• TPSA: 124.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23748274) is tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NCc2ccc3c(c2)OCO3)COC(c2ccc(OCCCO)cc2)=N1.

What is the InChIKey of tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is QLHFRFIYBNQVNY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34N2O8/c1-27(2,3)38-24(32)11-12-28(26(33)29-16-19-5-10-22-23(15-19)37-18-36-22)17-35-25(30-28)20-6-8-21(9-7-20)34-14-4-13-31/h5-10,15,31H,4,11-14,16-18H2,1-3H3,(H,29,33)/t28-/m1/s1.

What are the key properties of tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 526.59 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R)-4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23748274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).