methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

C16H18BrNO6 — CID 7868693

IUPACmethyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1
InChIInChI=1S/C16H18BrNO6/c1-22-16(21)11-6-8-18(9-7-11)14(19)10-23-15(20)5-3-12-2-4-13(17)24-12/h2-5,11H,6-10H2,1H3/b5-3+
InChIKeyUGZSGIRAKSPWPE-HWKANZROSA-N
MW400.23 g/mol
LogP2.01
Rot. Bonds5

About methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 7868693) has the molecular formula C16H18BrNO6 and a molecular weight of 400.23 g/mol. Its IUPAC name is methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID7868693
Molecular FormulaC16H18BrNO6
Molecular Weight400.23 g/mol
Exact Mass399.03
IUPAC Namemethyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1
InChIInChI=1S/C16H18BrNO6/c1-22-16(21)11-6-8-18(9-7-11)14(19)10-23-15(20)5-3-12-2-4-13(17)24-12/h2-5,11H,6-10H2,1H3/b5-3+
InChIKeyUGZSGIRAKSPWPE-HWKANZROSA-N
XLogP2.01
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2099363
Ethyl 1-(5-bromofuran-2-carbonyl)piperidine-4-carboxylate
CID 2183437
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2365597
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2414395
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 2371620
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4021760
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 5880013
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 5962033
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6283919
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4447154
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 4678875
Ethyl 1-(2-(4-bromophenoxy)acetyl)piperidine-4-carboxylate
CID 1294757

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate (CID 7868693) is methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1.
What is the InChIKey of methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is UGZSGIRAKSPWPE-HWKANZROSA-N. The full InChI is InChI=1S/C16H18BrNO6/c1-22-16(21)11-6-8-18(9-7-11)14(19)10-23-15(20)5-3-12-2-4-13(17)24-12/h2-5,11H,6-10H2,1H3/b5-3+.
What are the key properties of methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 400.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 7868693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).