methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H23NO3 — CID 123515310

IUPACmethyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C=CC(=C)C1CC2CCC(N2)C1C(=O)OC)c1ccoc1
InChIInChI=1S/C19H23NO3/c1-12(14-8-9-23-11-14)4-5-13(2)16-10-15-6-7-17(20-15)18(16)19(21)22-3/h4-5,8-9,11,15-18,20H,1-2,6-7,10H2,3H3
InChIKeyQFKLEIJZPUVMNR-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123515310) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123515310
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=C(C=CC(=C)C1CC2CCC(N2)C1C(=O)OC)c1ccoc1
InChIInChI=1S/C19H23NO3/c1-12(14-8-9-23-11-14)4-5-13(2)16-10-15-6-7-17(20-15)18(16)19(21)22-3/h4-5,8-9,11,15-18,20H,1-2,6-7,10H2,3H3
InChIKeyQFKLEIJZPUVMNR-UHFFFAOYSA-N
XLogP3.33
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 123515310) is methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate is C=C(C=CC(=C)C1CC2CCC(N2)C1C(=O)OC)c1ccoc1.
What is the InChIKey of methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is QFKLEIJZPUVMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(14-8-9-23-11-14)4-5-13(2)16-10-15-6-7-17(20-15)18(16)19(21)22-3/h4-5,8-9,11,15-18,20H,1-2,6-7,10H2,3H3.
What are the key properties of methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(furan-3-yl)hexa-1,3,5-trien-2-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123515310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).