methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C14H19NO4 — CID 17398738

IUPACmethyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)NC(C)(C)C)oc1C
InChIInChI=1S/C14H19NO4/c1-9-11(13(17)18-5)8-10(19-9)6-7-12(16)15-14(2,3)4/h6-8H,1-5H3,(H,15,16)/b7-6+
InChIKeyHMVCCHCYPJQUHS-VOTSOKGWSA-N
MW265.31 g/mol
LogP2.30
Rot. Bonds3

About methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 17398738) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID17398738
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)NC(C)(C)C)oc1C
InChIInChI=1S/C14H19NO4/c1-9-11(13(17)18-5)8-10(19-9)6-7-12(16)15-14(2,3)4/h6-8H,1-5H3,(H,15,16)/b7-6+
InChIKeyHMVCCHCYPJQUHS-VOTSOKGWSA-N
XLogP2.30
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.30
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

3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoic acid
CID 53405830
methyl 5-[3-(tert-butylamino)prop-1-enyl]-2-methylfuran-3-carboxylate
CID 79348071
methyl 5-[(E)-3-(5-methoxycarbonyl-2-methylanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17414145
methyl 5-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24534717
methyl 5-[(E)-3-hydroxybut-1-enyl]-2-methylfuran-3-carboxylate
CID 103971136
(E)-N-tert-butyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923455
methyl 5-(5-ethoxy-5-oxopenta-1,3-dienyl)-2-methylfuran-3-carboxylate
CID 114193753
methyl 5-[(E)-3-[cyclohexyl(methyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 17408987
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 5-[[[2-(tert-butylamino)-2-oxoethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 115278913
methyl 2-methyl-5-[(E)-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-3-oxoprop-1-enyl]furan-3-carboxylate
CID 24535146
methyl 5-[(E)-3-[[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 24535186

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 17398738) is methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)NC(C)(C)C)oc1C.
What is the InChIKey of methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is HMVCCHCYPJQUHS-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-11(13(17)18-5)8-10(19-9)6-7-12(16)15-14(2,3)4/h6-8H,1-5H3,(H,15,16)/b7-6+.
What are the key properties of methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 17398738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).