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

C26H24N2O5 — CID 71266249

IUPACmethyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C#Cc3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)CC1
InChIInChI=1S/C26H24N2O5/c1-17-23(27-25(30)32-18(2)20-7-5-4-6-8-20)22(33-28-17)14-11-19-9-12-21(13-10-19)26(15-16-26)24(29)31-3/h4-10,12-13,18H,15-16H2,1-3H3,(H,27,30)/t18-/m1/s1
InChIKeyWTDWBJMVVDMJIX-GOSISDBHSA-N
MW444.49 g/mol
LogP4.90
Rot. Bonds5

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

methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71266249) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71266249
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namemethyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C#Cc3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)CC1
InChIInChI=1S/C26H24N2O5/c1-17-23(27-25(30)32-18(2)20-7-5-4-6-8-20)22(33-28-17)14-11-19-9-12-21(13-10-19)26(15-16-26)24(29)31-3/h4-10,12-13,18H,15-16H2,1-3H3,(H,27,30)/t18-/m1/s1
InChIKeyWTDWBJMVVDMJIX-GOSISDBHSA-N
XLogP4.90
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266417
methyl 2-[1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropyl]acetate
CID 90299139
carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 161397339
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
1-[4-[6-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622712
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
[(1R)-1-phenylethyl] N-[5-[4-[4-[1-(1-hydroxyethenyl)cyclopropyl]phenyl]piperidin-1-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 172622690
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823
1-[2-[2-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 89448402
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate (CID 71266249) is methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(C#Cc3onc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is WTDWBJMVVDMJIX-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-17-23(27-25(30)32-18(2)20-7-5-4-6-8-20)22(33-28-17)14-11-19-9-12-21(13-10-19)26(15-16-26)24(29)31-3/h4-10,12-13,18H,15-16H2,1-3H3,(H,27,30)/t18-/m1/s1.
What are the key properties of methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71266249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).