methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H23NO3 — CID 10131344

IUPACmethyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3ccco3)cc2)CC2CCC1N2C
InChIInChI=1S/C20H23NO3/c1-21-15-9-10-17(21)19(20(22)23-2)16(12-15)13-5-7-14(8-6-13)18-4-3-11-24-18/h3-8,11,15-17,19H,9-10,12H2,1-2H3
InChIKeyJHSDPTHVDPIYLW-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.69
Rot. Bonds3

About methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10131344) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10131344
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(-c3ccco3)cc2)CC2CCC1N2C
InChIInChI=1S/C20H23NO3/c1-21-15-9-10-17(21)19(20(22)23-2)16(12-15)13-5-7-14(8-6-13)18-4-3-11-24-18/h3-8,11,15-17,19H,9-10,12H2,1-2H3
InChIKeyJHSDPTHVDPIYLW-UHFFFAOYSA-N
XLogP3.69
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10131344) is methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C(c2ccc(-c3ccco3)cc2)CC2CCC1N2C.
What is the InChIKey of methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is JHSDPTHVDPIYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-21-15-9-10-17(21)19(20(22)23-2)16(12-15)13-5-7-14(8-6-13)18-4-3-11-24-18/h3-8,11,15-17,19H,9-10,12H2,1-2H3.
What are the key properties of methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(furan-2-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10131344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).