methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate

C15H22N2O3 — CID 43222452

IUPACmethyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC2CN3CCC2CC3)oc1C
InChIInChI=1S/C15H22N2O3/c1-10-13(15(18)19-2)7-12(20-10)8-16-14-9-17-5-3-11(14)4-6-17/h7,11,14,16H,3-6,8-9H2,1-2H3
InChIKeyQCQGMULZJVIELW-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.56
Rot. Bonds4

About methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 43222452) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate
PubChem CID43222452
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNC2CN3CCC2CC3)oc1C
InChIInChI=1S/C15H22N2O3/c1-10-13(15(18)19-2)7-12(20-10)8-16-14-9-17-5-3-11(14)4-6-17/h7,11,14,16H,3-6,8-9H2,1-2H3
InChIKeyQCQGMULZJVIELW-UHFFFAOYSA-N
XLogP1.56
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate (CID 43222452) is methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNC2CN3CCC2CC3)oc1C.
What is the InChIKey of methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is QCQGMULZJVIELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-13(15(18)19-2)7-12(20-10)8-16-14-9-17-5-3-11(14)4-6-17/h7,11,14,16H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 43222452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).