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

C13H22N2O3 — CID 167387527

IUPAC[(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)C)=NO1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-8(2)10(5)14-17-12(16)13(6)7-11(9(3)4)15-18-13/h8-9H,7H2,1-6H3/b14-10+
InChIKeyYXODPPVTFMQJNA-GXDHUFHOSA-N
MW254.33 g/mol
LogP2.75
Rot. Bonds4

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

[(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167387527) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
PubChem CID167387527
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name[(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
SMILESC/C(=N\OC(=O)C1(C)CC(C(C)C)=NO1)C(C)C
InChIInChI=1S/C13H22N2O3/c1-8(2)10(5)14-17-12(16)13(6)7-11(9(3)4)15-18-13/h8-9H,7H2,1-6H3/b14-10+
InChIKeyYXODPPVTFMQJNA-GXDHUFHOSA-N
XLogP2.75
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.75
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)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate (CID 167387527) is [(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-3-methylbutan-2-ylideneamino] 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)C(C)C.
What is the InChIKey of [(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is YXODPPVTFMQJNA-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8(2)10(5)14-17-12(16)13(6)7-11(9(3)4)15-18-13/h8-9H,7H2,1-6H3/b14-10+.
What are the key properties of [(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate?
[(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylbutan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167387527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).