methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate

C12H19NO5 — CID 86678235

IUPACmethyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)7-8-13-9(14)5-6-10(15)17-4/h5-6H,7-8H2,1-4H3,(H,13,14)/b6-5+
InChIKeyNOHKRUMEKVLVAY-AATRIKPKSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds5

About methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 86678235) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID86678235
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namemethyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-12(2,3)18-11(16)7-8-13-9(14)5-6-10(15)17-4/h5-6H,7-8H2,1-4H3,(H,13,14)/b6-5+
InChIKeyNOHKRUMEKVLVAY-AATRIKPKSA-N
XLogP0.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 86678235) is methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is NOHKRUMEKVLVAY-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19NO5/c1-12(2,3)18-11(16)7-8-13-9(14)5-6-10(15)17-4/h5-6H,7-8H2,1-4H3,(H,13,14)/b6-5+.
What are the key properties of methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 257.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 86678235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).