[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H20BrNO4 — CID 2367610

IUPAC[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCCC1
InChIInChI=1S/C16H20BrNO4/c17-14-9-7-13(22-14)8-10-16(20)21-11-15(19)18-12-5-3-1-2-4-6-12/h7-10,12H,1-6,11H2,(H,18,19)/b10-8+
InChIKeyQWKWZWNOGLCMBO-CSKARUKUSA-N
MW370.24 g/mol
LogP3.44
Rot. Bonds5

About [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2367610) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2367610
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCCC1
InChIInChI=1S/C16H20BrNO4/c17-14-9-7-13(22-14)8-10-16(20)21-11-15(19)18-12-5-3-1-2-4-6-12/h7-10,12H,1-6,11H2,(H,18,19)/b10-8+
InChIKeyQWKWZWNOGLCMBO-CSKARUKUSA-N
XLogP3.44
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2367610) is [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)o1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is QWKWZWNOGLCMBO-CSKARUKUSA-N. The full InChI is InChI=1S/C16H20BrNO4/c17-14-9-7-13(22-14)8-10-16(20)21-11-15(19)18-12-5-3-1-2-4-6-12/h7-10,12H,1-6,11H2,(H,18,19)/b10-8+.
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 370.24 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2367610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).