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

C16H26N2O4 — CID 90675744

IUPACmethyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C16H26N2O4/c1-12(2)11-14(19)18-9-6-13(7-10-18)16(21)17-8-4-5-15(20)22-3/h4-5,12-13H,6-11H2,1-3H3,(H,17,21)/b5-4+
InChIKeyPANCJFCTQIQVDD-SNAWJCMRSA-N
MW310.39 g/mol
LogP1.12
Rot. Bonds6

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

methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate (PubChem CID 90675744) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate
PubChem CID90675744
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Namemethyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C16H26N2O4/c1-12(2)11-14(19)18-9-6-13(7-10-18)16(21)17-8-4-5-15(20)22-3/h4-5,12-13H,6-11H2,1-3H3,(H,17,21)/b5-4+
InChIKeyPANCJFCTQIQVDD-SNAWJCMRSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.12
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-[[(2R)-2-(acetamidomethyl)-4-methylpentanoyl]amino]but-2-enoate
CID 90675751
methyl (E)-4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate
CID 67311670
methyl 4-[4-[[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]methyl]piperidin-1-yl]-4-oxobut-2-enoate
CID 67311672
Methyl 4-[4-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]piperidin-1-yl]-4-oxobut-2-enoate
CID 67311673
methyl 4-[[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidin-4-yl]methylamino]-4-oxobut-2-enoate
CID 67311867
Methyl 4-[(1-docosa-4,7,10,13,16,19-hexaenoylpiperidin-4-yl)methylamino]-4-oxobut-2-enoate
CID 67311870
methyl (E)-4-[[1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]piperidin-4-yl]methylamino]-4-oxobut-2-enoate
CID 87351393
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
methyl (E)-4-[(1-methylpiperidine-3-carbonyl)amino]but-2-enoate
CID 118667850
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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate (CID 90675744) is methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate?
The InChIKey is PANCJFCTQIQVDD-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-12(2)11-14(19)18-9-6-13(7-10-18)16(21)17-8-4-5-15(20)22-3/h4-5,12-13H,6-11H2,1-3H3,(H,17,21)/b5-4+.
What are the key properties of methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[1-(3-methylbutanoyl)piperidine-4-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 90675744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).