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

C15H17BrN2O5 — CID 7868858

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1
InChIInChI=1S/C15H17BrN2O5/c16-12-3-1-11(23-12)2-4-14(20)22-9-13(19)18-7-5-10(6-8-18)15(17)21/h1-4,10H,5-9H2,(H2,17,21)/b4-2+
InChIKeyPFMXNLOSGUGSQZ-DUXPYHPUSA-N
MW385.21 g/mol
LogP1.32
Rot. Bonds5

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

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 7868858) has the molecular formula C15H17BrN2O5 and a molecular weight of 385.21 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID7868858
Molecular FormulaC15H17BrN2O5
Molecular Weight385.21 g/mol
Exact Mass384.03
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1
InChIInChI=1S/C15H17BrN2O5/c16-12-3-1-11(23-12)2-4-14(20)22-9-13(19)18-7-5-10(6-8-18)15(17)21/h1-4,10H,5-9H2,(H2,17,21)/b4-2+
InChIKeyPFMXNLOSGUGSQZ-DUXPYHPUSA-N
XLogP1.32
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 7868858) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is NC(=O)C1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is PFMXNLOSGUGSQZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H17BrN2O5/c16-12-3-1-11(23-12)2-4-14(20)22-9-13(19)18-7-5-10(6-8-18)15(17)21/h1-4,10H,5-9H2,(H2,17,21)/b4-2+.
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 385.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 7868858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).