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

C16H15NO6 — CID 164677148

IUPAC1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCC1=NOC(=O)C1(Cc1ccccc1)OC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C16H15NO6/c1-10-16(14(21)23-17-10,9-11-5-3-2-4-6-11)22-13(20)15(7-8-15)12(18)19/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyIDCURNTUYUARIW-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.31
Rot. Bonds5

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

1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 164677148) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
PubChem CID164677148
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCC1=NOC(=O)C1(Cc1ccccc1)OC(=O)C1(C(=O)O)CC1
InChIInChI=1S/C16H15NO6/c1-10-16(14(21)23-17-10,9-11-5-3-2-4-6-11)22-13(20)15(7-8-15)12(18)19/h2-6H,7-9H2,1H3,(H,18,19)
InChIKeyIDCURNTUYUARIW-UHFFFAOYSA-N
XLogP1.31
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.31
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

methyl (4R,5R)-4-hydroxy-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 10987810
ethyl (4R)-5-acetyl-3-(hydroxymethyl)-2-oxido-4-phenyl-4H-1,2-oxazol-2-ium-5-carboxylate
CID 135029173
tert-butyl (4S,5S)-5-hydroxy-3-phenyl-4-propyl-4H-1,2-oxazole-5-carboxylate
CID 154718885
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
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
Ethyl 4-hydroxy-5-oxo-3-phenyl-1,2-oxazole-4-carboxylate
CID 337525
methyl 3-benzyl-5-(hydroxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 141057555

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (CID 164677148) is 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is CC1=NOC(=O)C1(Cc1ccccc1)OC(=O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is IDCURNTUYUARIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-10-16(14(21)23-17-10,9-11-5-3-2-4-6-11)22-13(20)15(7-8-15)12(18)19/h2-6H,7-9H2,1H3,(H,18,19).
What are the key properties of 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-3-methyl-5-oxo-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164677148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).