2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate

C17H28N2O5 — CID 90331201

IUPAC2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate
SMILESCCC(CC)COC(=O)c1cc(C(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C17H28N2O5/c1-7-12(8-2)10-22-15(20)14-9-13(19-24-14)11(3)18-16(21)23-17(4,5)6/h9,11-12H,7-8,10H2,1-6H3,(H,18,21)
InChIKeyQDCNIBTZOCPABM-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.85
Rot. Bonds7

About 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate

2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate (PubChem CID 90331201) has the molecular formula C17H28N2O5 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate
PubChem CID90331201
Molecular FormulaC17H28N2O5
Molecular Weight340.42 g/mol
Exact Mass340.20
IUPAC Name2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate
SMILESCCC(CC)COC(=O)c1cc(C(C)NC(=O)OC(C)(C)C)no1
InChIInChI=1S/C17H28N2O5/c1-7-12(8-2)10-22-15(20)14-9-13(19-24-14)11(3)18-16(21)23-17(4,5)6/h9,11-12H,7-8,10H2,1-6H3,(H,18,21)
InChIKeyQDCNIBTZOCPABM-UHFFFAOYSA-N
XLogP3.85
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate (CID 90331201) is 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate is CCC(CC)COC(=O)c1cc(C(C)NC(=O)OC(C)(C)C)no1.
What is the InChIKey of 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate?
The InChIKey is QDCNIBTZOCPABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5/c1-7-12(8-2)10-22-15(20)14-9-13(19-24-14)11(3)18-16(21)23-17(4,5)6/h9,11-12H,7-8,10H2,1-6H3,(H,18,21).
What are the key properties of 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate?
2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl 3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 90331201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).