benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate

C14H18N2O2 — CID 129379581

IUPACbenzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C[C@H]1CCN2
InChIInChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-9-12-8-13(16)6-7-15-12/h1-5,12-13,15H,6-10H2/t12-,13-/m1/s1
InChIKeyLCVRQYHWORJNNY-CHWSQXEVSA-N
MW246.31 g/mol
LogP1.76
Rot. Bonds2

About benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate

benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 129379581) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID129379581
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namebenzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]2C[C@H]1CCN2
InChIInChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-9-12-8-13(16)6-7-15-12/h1-5,12-13,15H,6-10H2/t12-,13-/m1/s1
InChIKeyLCVRQYHWORJNNY-CHWSQXEVSA-N
XLogP1.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 124679814
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl (2S,4S)-2-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 54234603
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (1S,4S,5S)-4-fluoro-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70017837

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 129379581) is benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate is O=C(OCc1ccccc1)N1C[C@H]2C[C@H]1CCN2.
What is the InChIKey of benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is LCVRQYHWORJNNY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-9-12-8-13(16)6-7-15-12/h1-5,12-13,15H,6-10H2/t12-,13-/m1/s1.
What are the key properties of benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate?
benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 129379581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).