methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate

C12H19NO3 — CID 134967085

IUPACmethyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(C)C1CCC(=O)CC1
InChIInChI=1S/C12H19NO3/c1-13(9-3-4-12(15)16-2)10-5-7-11(14)8-6-10/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyPJNYQGRUKOBPKZ-ONEGZZNKSA-N
MW225.29 g/mol
LogP1.16
Rot. Bonds4

About methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate

methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate (PubChem CID 134967085) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate
PubChem CID134967085
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CN(C)C1CCC(=O)CC1
InChIInChI=1S/C12H19NO3/c1-13(9-3-4-12(15)16-2)10-5-7-11(14)8-6-10/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyPJNYQGRUKOBPKZ-ONEGZZNKSA-N
XLogP1.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[methyl-(4-oxocyclohexyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate (CID 134967085) is methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate is COC(=O)/C=C/CN(C)C1CCC(=O)CC1.
What is the InChIKey of methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate?
The InChIKey is PJNYQGRUKOBPKZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H19NO3/c1-13(9-3-4-12(15)16-2)10-5-7-11(14)8-6-10/h3-4,10H,5-9H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate?
methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate is sourced from PubChem (CID 134967085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).