1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

C17H17NO6 — CID 164677149

IUPAC1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCCCC1(OC(=O)C2(C(=O)O)CC2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C17H17NO6/c1-2-8-17(23-14(21)16(9-10-16)13(19)20)12(18-24-15(17)22)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,19,20)
InChIKeyXCHFFIJLMCEMKY-UHFFFAOYSA-N
MW331.32 g/mol
LogP1.89
Rot. Bonds6

About 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid

1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 164677149) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
PubChem CID164677149
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCCCC1(OC(=O)C2(C(=O)O)CC2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C17H17NO6/c1-2-8-17(23-14(21)16(9-10-16)13(19)20)12(18-24-15(17)22)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,19,20)
InChIKeyXCHFFIJLMCEMKY-UHFFFAOYSA-N
XLogP1.89
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(3-fluoro-4-methylphenyl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
CID 89503917
4,4-Diethyl-3-(4-fluorophenyl)-1,2-oxazole-5,5-dicarboxylic acid
CID 175539969
methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10987810
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
CID 154718885
1-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677148
1-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677150
1-(2-Benzyl-1-ethoxy-1,3-dioxobutan-2-yl)oxycarbonylcyclopropane-1-carboxylic acid
CID 164678480
2-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
CID 164678710
2-Ethyl-2-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]butanoic acid
CID 164678711
2-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]-2-ethylbutanoic acid
CID 164678712
1-[[4-(1-Carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164678715
2-[[4-(2-Carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid
CID 164678716

Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (CID 164677149) is 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is CCCC1(OC(=O)C2(C(=O)O)CC2)C(=O)ON=C1c1ccccc1.
What is the InChIKey of 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is XCHFFIJLMCEMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-2-8-17(23-14(21)16(9-10-16)13(19)20)12(18-24-15(17)22)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,19,20).
What are the key properties of 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164677149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).