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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Related Compounds

methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate
CID 90675744
methyl (E)-4-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 90675751
Methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
CID 146099473
Prop-2-enyl 3-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60126488
methyl (E)-4-[(1-cyclopentyl-6-oxopiperidine-3-carbonyl)amino]but-2-enoate
CID 118667821
methyl (E)-4-[(1-acetylpiperidine-3-carbonyl)amino]but-2-enoate
CID 118667824
N-[4-(dimethylamino)but-2-enoyl]piperidine-3-carboxamide
CID 124111003
methyl (E)-4-[[2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 135137858
methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]but-2-enoate
CID 155371268
methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-ethenylhexa-2,4-dienoyl]piperidine-3-carbonyl]amino]pent-2-enoate
CID 155371296
methyl (E)-4-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]but-2-enoate
CID 156560317
methyl (E)-5-[[(3S)-1-[(2E,4Z)-2-methylhepta-2,4,6-trienoyl]piperidine-3-carbonyl]amino]pent-2-enoate
CID 156560514

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).