benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate

C14H18N2O2 — CID 141050346

IUPACbenzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2CCN1C2
InChIInChI=1S/C14H18N2O2/c17-14(18-11-13-4-2-1-3-5-13)16-9-7-12-6-8-15(16)10-12/h1-5,12H,6-11H2
InChIKeyNBHXYHKHIJLGPW-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.27
Rot. Bonds2

About benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate

benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 141050346) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID141050346
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namebenzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2CCN1C2
InChIInChI=1S/C14H18N2O2/c17-14(18-11-13-4-2-1-3-5-13)16-9-7-12-6-8-15(16)10-12/h1-5,12H,6-11H2
InChIKeyNBHXYHKHIJLGPW-UHFFFAOYSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate (CID 141050346) is benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(OCc1ccccc1)N1CCC2CCN1C2.
What is the InChIKey of benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NBHXYHKHIJLGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(18-11-13-4-2-1-3-5-13)16-9-7-12-6-8-15(16)10-12/h1-5,12H,6-11H2.
What are the key properties of benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate?
benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,2-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 141050346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).