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

C12H20N2O3 — CID 118667850

IUPACmethyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCCN(C)C1
InChIInChI=1S/C12H20N2O3/c1-14-8-4-5-10(9-14)12(16)13-7-3-6-11(15)17-2/h3,6,10H,4-5,7-9H2,1-2H3,(H,13,16)/b6-3+
InChIKeyUVPJXZBNALZWFM-ZZXKWVIFSA-N
MW240.30 g/mol
LogP0.17
Rot. Bonds4

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

methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate (PubChem CID 118667850) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate
PubChem CID118667850
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Namemethyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCCN(C)C1
InChIInChI=1S/C12H20N2O3/c1-14-8-4-5-10(9-14)12(16)13-7-3-6-11(15)17-2/h3,6,10H,4-5,7-9H2,1-2H3,(H,13,16)/b6-3+
InChIKeyUVPJXZBNALZWFM-ZZXKWVIFSA-N
XLogP0.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.17
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-methylpiperidine-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate (CID 118667850) is methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CCCN(C)C1.
What is the InChIKey of methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate?
The InChIKey is UVPJXZBNALZWFM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-14-8-4-5-10(9-14)12(16)13-7-3-6-11(15)17-2/h3,6,10H,4-5,7-9H2,1-2H3,(H,13,16)/b6-3+.
What are the key properties of methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 0.17, 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-methylpiperidine-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 118667850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).