methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate

C27H26N2O5 — CID 90299139

About methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate

methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate (PubChem CID 90299139) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
• PubChem CID: 90299139
• Molecular Formula: C27H26N2O5
• Molecular Weight: 458.51 g/mol
• Exact Mass: 458.18
• IUPAC Name: methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
• SMILES: COC(=O)CC1(c2ccc(C#Cc3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C27H26N2O5/c1-18-25(28-26(31)33-19(2)21-7-5-4-6-8-21)23(34-29-18)14-11-20-9-12-22(13-10-20)27(15-16-27)17-24(30)32-3/h4-10,12-13,19H,15-17H2,1-3H3,(H,28,31)/t19-/m1/s1
• InChIKey: WFWBVGOMGRNYFV-LJQANCHMSA-N
• XLogP: 5.29
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.51
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate?

The IUPAC name of methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate (CID 90299139) is methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate.

What is the SMILES notation for methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate?

The canonical SMILES for methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate is COC(=O)CC1(c2ccc(C#Cc3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)CC1.

What is the InChIKey of methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate?

The InChIKey is WFWBVGOMGRNYFV-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18-25(28-26(31)33-19(2)21-7-5-4-6-8-21)23(34-29-18)14-11-20-9-12-22(13-10-20)27(15-16-27)17-24(30)32-3/h4-10,12-13,19H,15-17H2,1-3H3,(H,28,31)/t19-/m1/s1.

What are the key properties of methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate?

methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate has a molecular weight of 458.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate is sourced from PubChem (CID 90299139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).