ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate

C13H22N2O4 — CID 107153189

IUPACethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCC(O)CC(C)(C)C)n1
InChIInChI=1S/C13H22N2O4/c1-5-18-11(17)10-8-19-12(15-10)14-7-9(16)6-13(2,3)4/h8-9,16H,5-7H2,1-4H3,(H,14,15)
InChIKeyCBUAGRVHQHHQAG-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.06
Rot. Bonds6

About ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate

ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate (PubChem CID 107153189) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate
PubChem CID107153189
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nameethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(NCC(O)CC(C)(C)C)n1
InChIInChI=1S/C13H22N2O4/c1-5-18-11(17)10-8-19-12(15-10)14-7-9(16)6-13(2,3)4/h8-9,16H,5-7H2,1-4H3,(H,14,15)
InChIKeyCBUAGRVHQHHQAG-UHFFFAOYSA-N
XLogP2.06
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(3,3-dimethylbutan-2-ylamino)-1,3-oxazole-4-carboxylate
CID 104828592
ethyl 2-[(2-methyl-2-methylsulfonylpropyl)amino]-1,3-oxazole-4-carboxylate
CID 113377340
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-oxazole-4-carboxylate
CID 114008821
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-oxazole-4-carboxylate
CID 53404549
ethyl 2-(3-methylbut-2-enylamino)-1,3-oxazole-4-carboxylate
CID 106189842
ethyl 2-(3-methylsulfinylbutylamino)-1,3-oxazole-4-carboxylate
CID 113490540
ethyl 2-(furan-2-ylmethylamino)-1,3-oxazole-4-carboxylate
CID 113377062
ethyl 2-(2-butoxyethylamino)-1,3-oxazole-4-carboxylate
CID 113377237
ethyl 2-(4-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377091
ethyl 2-(2-pyridin-4-ylethylamino)-1,3-oxazole-4-carboxylate
CID 113377147
ethyl 2-[3-(cyclopropylamino)propylamino]-1,3-oxazole-4-carboxylate
CID 113377151
ethyl 2-[(4-tert-butylphenyl)sulfonylamino]-1,3-oxazole-4-carboxylate
CID 84563734

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate (CID 107153189) is ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(NCC(O)CC(C)(C)C)n1.
What is the InChIKey of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate?
The InChIKey is CBUAGRVHQHHQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-18-11(17)10-8-19-12(15-10)14-7-9(16)6-13(2,3)4/h8-9,16H,5-7H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate?
ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-hydroxy-4,4-dimethylpentyl)amino]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 107153189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).