methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate

C14H21NO6 — CID 12692439

IUPACmethyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C/COC1CC(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-14(2,3)21-13(18)9-15-10(16)8-11(15)20-7-5-6-12(17)19-4/h5-6,11H,7-9H2,1-4H3/b6-5+
InChIKeyNCJMUNYMTKYUSH-AATRIKPKSA-N
MW299.32 g/mol
LogP0.63
Rot. Bonds6

About methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate

methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate (PubChem CID 12692439) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate
PubChem CID12692439
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Namemethyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate
SMILESCOC(=O)/C=C/COC1CC(=O)N1CC(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO6/c1-14(2,3)21-13(18)9-15-10(16)8-11(15)20-7-5-6-12(17)19-4/h5-6,11H,7-9H2,1-4H3/b6-5+
InChIKeyNCJMUNYMTKYUSH-AATRIKPKSA-N
XLogP0.63
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate
CID 12692418
tert-butyl 2-[2-(2-iodoethyl)-4-oxoazetidin-1-yl]acetate
CID 121223083
tert-butyl 2-[1-[2-(methylamino)-2-oxoethyl]-4-oxoazetidin-2-yl]acetate
CID 13228405
tert-butyl (E)-4-methoxybut-2-enoate
CID 15545896
methyl (E)-3-[5-(cyclobutylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrazin-2-yl]prop-2-enoate
CID 101498575
methyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 155797910
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 123176870
methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate
CID 68652665
tert-butyl 2-[2-(azidomethyl)-5-oxopyrrolidin-1-yl]acetate
CID 18933252
tert-butyl 2-[(4R)-2-oxo-4-(3-oxo-3-phenylsulfanylpropyl)azetidin-1-yl]acetate
CID 143957858
tert-butyl (E)-4-aminooxybut-2-enoate
CID 19790226
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate?
The IUPAC name of methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate (CID 12692439) is methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate.
What is the SMILES notation for methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate?
The canonical SMILES for methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate is COC(=O)/C=C/COC1CC(=O)N1CC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate?
The InChIKey is NCJMUNYMTKYUSH-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21NO6/c1-14(2,3)21-13(18)9-15-10(16)8-11(15)20-7-5-6-12(17)19-4/h5-6,11H,7-9H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate?
methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate has a molecular weight of 299.32 g/mol, XLogP of 0.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxoazetidin-2-yl]oxybut-2-enoate is sourced from PubChem (CID 12692439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).