methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate

C13H20N2O4 — CID 118667824

IUPACmethyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCCN(C(C)=O)C1
InChIInChI=1S/C13H20N2O4/c1-10(16)15-8-4-5-11(9-15)13(18)14-7-3-6-12(17)19-2/h3,6,11H,4-5,7-9H2,1-2H3,(H,14,18)/b6-3+
InChIKeyJTTGBLCZTGYJCO-ZZXKWVIFSA-N
MW268.31 g/mol
LogP0.09
Rot. Bonds4

About methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate (PubChem CID 118667824) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate
PubChem CID118667824
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namemethyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCCN(C(C)=O)C1
InChIInChI=1S/C13H20N2O4/c1-10(16)15-8-4-5-11(9-15)13(18)14-7-3-6-12(17)19-2/h3,6,11H,4-5,7-9H2,1-2H3,(H,14,18)/b6-3+
InChIKeyJTTGBLCZTGYJCO-ZZXKWVIFSA-N
XLogP0.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.09
H-Bond Donors ≤ 51
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-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate (CID 118667824) is methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CCCN(C(C)=O)C1.
What is the InChIKey of methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate?
The InChIKey is JTTGBLCZTGYJCO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-10(16)15-8-4-5-11(9-15)13(18)14-7-3-6-12(17)19-2/h3,6,11H,4-5,7-9H2,1-2H3,(H,14,18)/b6-3+.
What are the key properties of methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 118667824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).