[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

C19H24BrNO4 — CID 75466507

IUPAC[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
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)/C=C/c2ccc(Br)o2)C1
InChIInChI=1S/C19H24BrNO4/c1-18(2)8-13-9-19(3,11-18)12-21(13)16(22)10-24-17(23)7-5-14-4-6-15(20)25-14/h4-7,13H,8-12H2,1-3H3/b7-5+
InChIKeyLTHVRPXLDVEYAF-FNORWQNLSA-N
MW410.31 g/mol
LogP4.03
Rot. Bonds4

About [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

[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 (PubChem CID 75466507) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID75466507
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Name[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
SMILESCC1(C)CC2CC(C)(CN2C(=O)COC(=O)/C=C/c2ccc(Br)o2)C1
InChIInChI=1S/C19H24BrNO4/c1-18(2)8-13-9-19(3,11-18)12-21(13)16(22)10-24-17(23)7-5-14-4-6-15(20)25-14/h4-7,13H,8-12H2,1-3H3/b7-5+
InChIKeyLTHVRPXLDVEYAF-FNORWQNLSA-N
XLogP4.03
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1(C)CC2CC(C)(CN2C(=O)COC(=O)/C=C/c2ccc(Br)o2)C1.
What is the InChIKey of [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?
The InChIKey is LTHVRPXLDVEYAF-FNORWQNLSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-18(2)8-13-9-19(3,11-18)12-21(13)16(22)10-24-17(23)7-5-14-4-6-15(20)25-14/h4-7,13H,8-12H2,1-3H3/b7-5+.
What are the key properties of [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?
[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 has a molecular weight of 410.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 75466507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).