[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

C15H18BrNO4 — CID 71953420

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC1CCN(C(=O)COC(=O)C=Cc2ccc(Br)o2)CC1
InChIInChI=1S/C15H18BrNO4/c1-11-6-8-17(9-7-11)14(18)10-20-15(19)5-3-12-2-4-13(16)21-12/h2-5,11H,6-10H2,1H3
InChIKeyVJIYXQYGBZMZSN-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.86
Rot. Bonds4

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 71953420) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID71953420
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
SMILESCC1CCN(C(=O)COC(=O)C=Cc2ccc(Br)o2)CC1
InChIInChI=1S/C15H18BrNO4/c1-11-6-8-17(9-7-11)14(18)10-20-15(19)5-3-12-2-4-13(16)21-12/h2-5,11H,6-10H2,1H3
InChIKeyVJIYXQYGBZMZSN-UHFFFAOYSA-N
XLogP2.86
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 9019117
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3947658
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868723
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6059042
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7675142
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 75466507
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 75585795
(2-oxo-2-phenothiazin-10-ylethyl) 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3879705
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971857
methyl 3-(5-bromofuran-2-yl)prop-2-enoate
CID 66591461
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2379769

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate (CID 71953420) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is CC1CCN(C(=O)COC(=O)C=Cc2ccc(Br)o2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is VJIYXQYGBZMZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-11-6-8-17(9-7-11)14(18)10-20-15(19)5-3-12-2-4-13(16)21-12/h2-5,11H,6-10H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 356.22 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 71953420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).