[(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C12H20N2O3 — CID 166651486

IUPAC[(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)C(C)(C)C)C1
InChIInChI=1S/C12H20N2O3/c1-8-7-12(6,17-13-8)10(15)16-14-9(2)11(3,4)5/h7H2,1-6H3/b14-9+
InChIKeyNHAZEELDBLZQAP-NTEUORMPSA-N
MW240.30 g/mol
LogP2.51
Rot. Bonds2

About [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651486) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651486
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name[(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)C(C)(C)C)C1
InChIInChI=1S/C12H20N2O3/c1-8-7-12(6,17-13-8)10(15)16-14-9(2)11(3,4)5/h7H2,1-6H3/b14-9+
InChIKeyNHAZEELDBLZQAP-NTEUORMPSA-N
XLogP2.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.51
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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Related Compounds

[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651464
[(E)-1,1-difluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651465
[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651695
[(E)-3-fluorobutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651696
[(E)-1,1-difluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167387499
[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167387510
[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167387548
Methyl 3-(tert-butyl)-5-methyl-4,5-dihydroisoxazole-5-carboxylate
CID 101112022
(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651432
[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651433
[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651434
[(E)-2-methylpropylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651435

Frequently Asked Questions

What is the IUPAC name of [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651486) is [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC1=NOC(C)(C(=O)O/N=C(\C)C(C)(C)C)C1.
What is the InChIKey of [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is NHAZEELDBLZQAP-NTEUORMPSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8-7-12(6,17-13-8)10(15)16-14-9(2)11(3,4)5/h7H2,1-6H3/b14-9+.
What are the key properties of [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3-dimethylbutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).