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

C21H17NO6 — CID 164677150

IUPAC1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC2(Cc3ccccc3)C(=O)ON=C2c2ccccc2)CC1
InChIInChI=1S/C21H17NO6/c23-17(24)20(11-12-20)18(25)27-21(13-14-7-3-1-4-8-14)16(22-28-19(21)26)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,23,24)
InChIKeyKWCOFFORXAMOOP-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.34
Rot. Bonds6

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

1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 164677150) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
PubChem CID164677150
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC2(Cc3ccccc3)C(=O)ON=C2c2ccccc2)CC1
InChIInChI=1S/C21H17NO6/c23-17(24)20(11-12-20)18(25)27-21(13-14-7-3-1-4-8-14)16(22-28-19(21)26)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,23,24)
InChIKeyKWCOFFORXAMOOP-UHFFFAOYSA-N
XLogP2.34
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.34
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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Launch Full Analysis

Related Compounds

(2S)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116953
(S)-2-Ethoxy-3-(3-(4,5-dihydro-5-phenethylisoxazol-3-yl)phenyl)propanoic Acid
CID 25116956
(2R)-3-[3-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-ethoxypropanoic acid
CID 25116728
(2R)-2-ethoxy-3-[3-[5-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25116957
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid (CID 164677150) is 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)OC2(Cc3ccccc3)C(=O)ON=C2c2ccccc2)CC1.
What is the InChIKey of 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is KWCOFFORXAMOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-17(24)20(11-12-20)18(25)27-21(13-14-7-3-1-4-8-14)16(22-28-19(21)26)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,23,24).
What are the key properties of 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid?
1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 379.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzyl-5-oxo-3-phenyl-1,2-oxazol-4-yl)oxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 164677150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).