methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate

C15H22N2O3 — CID 115314384

IUPACmethyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCC3CCC(C2)N3)cc1C
InChIInChI=1S/C15H22N2O3/c1-10-7-13(20-14(10)15(18)19-2)9-17-6-5-11-3-4-12(8-17)16-11/h7,11-12,16H,3-6,8-9H2,1-2H3
InChIKeyRAUJUVPVTGHBBH-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.70
Rot. Bonds3

About methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate

methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate (PubChem CID 115314384) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate
PubChem CID115314384
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCC3CCC(C2)N3)cc1C
InChIInChI=1S/C15H22N2O3/c1-10-7-13(20-14(10)15(18)19-2)9-17-6-5-11-3-4-12(8-17)16-11/h7,11-12,16H,3-6,8-9H2,1-2H3
InChIKeyRAUJUVPVTGHBBH-UHFFFAOYSA-N
XLogP1.70
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate?
The IUPAC name of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate (CID 115314384) is methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate.
What is the SMILES notation for methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate?
The canonical SMILES for methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate is COC(=O)c1oc(CN2CCC3CCC(C2)N3)cc1C.
What is the InChIKey of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate?
The InChIKey is RAUJUVPVTGHBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-7-13(20-14(10)15(18)19-2)9-17-6-5-11-3-4-12(8-17)16-11/h7,11-12,16H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate?
methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-3-methylfuran-2-carboxylate is sourced from PubChem (CID 115314384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).