methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride

C14H20Cl2N2O2 — CID 170912315

IUPACmethyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride
SMILESCOC(=O)C12CNC(CN1Cc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C14H18N2O2.2ClH/c1-18-13(17)14-7-12(15-10-14)9-16(14)8-11-5-3-2-4-6-11;;/h2-6,12,15H,7-10H2,1H3;2*1H
InChIKeyHMQYJZVQNPECGL-UHFFFAOYSA-N
MW319.23 g/mol
LogP1.62
Rot. Bonds3

About methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride

methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride (PubChem CID 170912315) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride
PubChem CID170912315
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Namemethyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride
SMILESCOC(=O)C12CNC(CN1Cc1ccccc1)C2.Cl.Cl
InChIInChI=1S/C14H18N2O2.2ClH/c1-18-13(17)14-7-12(15-10-14)9-16(14)8-11-5-3-2-4-6-11;;/h2-6,12,15H,7-10H2,1H3;2*1H
InChIKeyHMQYJZVQNPECGL-UHFFFAOYSA-N
XLogP1.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride (CID 170912315) is methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride is COC(=O)C12CNC(CN1Cc1ccccc1)C2.Cl.Cl.
What is the InChIKey of methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride?
The InChIKey is HMQYJZVQNPECGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.2ClH/c1-18-13(17)14-7-12(15-10-14)9-16(14)8-11-5-3-2-4-6-11;;/h2-6,12,15H,7-10H2,1H3;2*1H.
What are the key properties of methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride?
methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride has a molecular weight of 319.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate;dihydrochloride is sourced from PubChem (CID 170912315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).