methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate

C17H25N3O3 — CID 146099412

IUPACmethyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCC(c2cncn2C(C)(C)C)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)20-12-18-10-14(20)13-6-5-9-19(11-13)15(21)7-8-16(22)23-4/h7-8,10,12-13H,5-6,9,11H2,1-4H3/b8-7+
InChIKeyOKNRIOVWDYYWQD-BQYQJAHWSA-N
MW319.41 g/mol
LogP2.07
Rot. Bonds3

About methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate

methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate (PubChem CID 146099412) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate
PubChem CID146099412
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Namemethyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCC(c2cncn2C(C)(C)C)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)20-12-18-10-14(20)13-6-5-9-19(11-13)15(21)7-8-16(22)23-4/h7-8,10,12-13H,5-6,9,11H2,1-4H3/b8-7+
InChIKeyOKNRIOVWDYYWQD-BQYQJAHWSA-N
XLogP2.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-tert-butylimidazol-4-yl)-N-(3-fluoro-4-pyridinyl)piperidine-1-carboxamide
CID 146103693
1-[3-(3-tert-butylimidazol-4-yl)piperidine-1-carbonyl]cyclopent-3-ene-1-carboxylic acid
CID 154868444
3-(3-tert-butylimidazol-4-yl)-N-[2-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 138010718
methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
CID 146099473
(E)-1-[3-(6-methoxypyrazin-2-yl)oxypiperidin-1-yl]but-2-en-1-one
CID 91628176
methyl (E)-4-(2-cyclobutyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-6-yl)-4-oxobut-2-enoate
CID 146099396
(E)-4-[(3R)-3-(1,1-difluoroethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129494795
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
tert-butyl 3-(3-cyclobutylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114720084
1-(3-pyridin-4-yloxypiperidin-1-yl)but-2-en-1-one
CID 171137326
(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
methyl 4-[(E)-3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]prop-1-enyl]benzoate
CID 75361631

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate (CID 146099412) is methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)N1CCCC(c2cncn2C(C)(C)C)C1.
What is the InChIKey of methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate?
The InChIKey is OKNRIOVWDYYWQD-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)20-12-18-10-14(20)13-6-5-9-19(11-13)15(21)7-8-16(22)23-4/h7-8,10,12-13H,5-6,9,11H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate?
methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate has a molecular weight of 319.41 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[3-(3-tert-butylimidazol-4-yl)piperidin-1-yl]-4-oxobut-2-enoate is sourced from PubChem (CID 146099412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).