[(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

C16H20N2O3 — CID 167387532

IUPAC[(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)C)=NO1)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-11(2)14-10-16(4,21-18-14)15(19)20-17-12(3)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3/b17-12+
InChIKeyBWBPXPSFXPGSJM-SFQUDFHCSA-N
MW288.35 g/mol
LogP3.14
Rot. Bonds4

About [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate

[(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167387532) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
PubChem CID167387532
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)C)=NO1)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-11(2)14-10-16(4,21-18-14)15(19)20-17-12(3)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3/b17-12+
InChIKeyBWBPXPSFXPGSJM-SFQUDFHCSA-N
XLogP3.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (CID 167387532) is [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is C/C(=N\OC(=O)C1(C)CC(C(C)C)=NO1)c1ccccc1.
What is the InChIKey of [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is BWBPXPSFXPGSJM-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)14-10-16(4,21-18-14)15(19)20-17-12(3)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3/b17-12+.
What are the key properties of [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
[(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167387532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).