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

C25H22N2O5 — CID 71266417

IUPAC1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C#Cc2ccc(C3(C(=O)O)CC3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C25H22N2O5/c1-16-22(26-24(30)31-17(2)19-6-4-3-5-7-19)21(32-27-16)13-10-18-8-11-20(12-9-18)25(14-15-25)23(28)29/h3-9,11-12,17H,14-15H2,1-2H3,(H,26,30)(H,28,29)/t17-/m1/s1
InChIKeyQHAZCGZFINXRIS-QGZVFWFLSA-N
MW430.46 g/mol
LogP4.81
Rot. Bonds5

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

1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266417) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71266417
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(C#Cc2ccc(C3(C(=O)O)CC3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C25H22N2O5/c1-16-22(26-24(30)31-17(2)19-6-4-3-5-7-19)21(32-27-16)13-10-18-8-11-20(12-9-18)25(14-15-25)23(28)29/h3-9,11-12,17H,14-15H2,1-2H3,(H,26,30)(H,28,29)/t17-/m1/s1
InChIKeyQHAZCGZFINXRIS-QGZVFWFLSA-N
XLogP4.81
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylate
CID 71266249
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
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-[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
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
1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265161
1-[2-[2-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]ethynyl]-[1,3]oxazolo[5,4-d][1,3]oxazol-5-yl]cyclopropane-1-carboxylic acid
CID 71266860
1-[4-[4-[3-ethyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660644
1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660513
1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-c]pyridin-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265765
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266417) is 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(C#Cc2ccc(C3(C(=O)O)CC3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is QHAZCGZFINXRIS-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-16-22(26-24(30)31-17(2)19-6-4-3-5-7-19)21(32-27-16)13-10-18-8-11-20(12-9-18)25(14-15-25)23(28)29/h3-9,11-12,17H,14-15H2,1-2H3,(H,26,30)(H,28,29)/t17-/m1/s1.
What are the key properties of 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).