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

C19H15NO10 — CID 164678715

IUPAC1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC2(OC(=O)C3(C(=O)O)CC3)C(=O)ON=C2c2ccccc2)CC1
InChIInChI=1S/C19H15NO10/c21-12(22)17(6-7-17)14(25)28-19(29-15(26)18(8-9-18)13(23)24)11(20-30-16(19)27)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,21,22)(H,23,24)
InChIKeyGYXJEUQZYGDEHU-UHFFFAOYSA-N
MW417.33 g/mol
LogP0.46
Rot. Bonds7

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

1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 164678715) has the molecular formula C19H15NO10 and a molecular weight of 417.33 g/mol. Its IUPAC name is 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid
PubChem CID164678715
Molecular FormulaC19H15NO10
Molecular Weight417.33 g/mol
Exact Mass417.07
IUPAC Name1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC2(OC(=O)C3(C(=O)O)CC3)C(=O)ON=C2c2ccccc2)CC1
InChIInChI=1S/C19H15NO10/c21-12(22)17(6-7-17)14(25)28-19(29-15(26)18(8-9-18)13(23)24)11(20-30-16(19)27)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,21,22)(H,23,24)
InChIKeyGYXJEUQZYGDEHU-UHFFFAOYSA-N
XLogP0.46
TPSA165.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-Benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677148
1-[(5-Oxo-3-phenyl-4-propyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677149
1-[(4-Benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 164677150
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
2-[[4-(2-Carboxy-2-ethylbutanoyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]-2-ethylbutanoic acid
CID 164678716
Ethyl 4-hydroxy-5-oxo-3-phenyl-1,2-oxazole-4-carboxylate
CID 337525

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid (CID 164678715) is 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)OC2(OC(=O)C3(C(=O)O)CC3)C(=O)ON=C2c2ccccc2)CC1.
What is the InChIKey of 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is GYXJEUQZYGDEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO10/c21-12(22)17(6-7-17)14(25)28-19(29-15(26)18(8-9-18)13(23)24)11(20-30-16(19)27)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,21,22)(H,23,24).
What are the key properties of 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid?
1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 417.33 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-carboxycyclopropanecarbonyl)oxy-5-oxo-3-phenyl-1,2-oxazol-4-yl]oxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164678715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).