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

C27H26N2O5 — CID 90299139

IUPACmethyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(c2ccc(C#Cc3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)CC1
InChIInChI=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
InChIKeyWFWBVGOMGRNYFV-LJQANCHMSA-N
MW458.51 g/mol
LogP5.29
Rot. Bonds6

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 Namemethyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
PubChem CID90299139
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Namemethyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(c2ccc(C#Cc3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)CC1
InChIInChI=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
InChIKeyWFWBVGOMGRNYFV-LJQANCHMSA-N
XLogP5.29
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).