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

C14H18N2O2 — CID 124679814

IUPACbenzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@H]1CN2
InChIInChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-7-6-12-8-13(16)9-15-12/h1-5,12-13,15H,6-10H2/t12-,13-/m0/s1
InChIKeyNMLDSWOBDNMREW-STQMWFEESA-N
MW246.31 g/mol
LogP1.76
Rot. Bonds2

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

benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 124679814) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID124679814
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Namebenzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@H]1CN2
InChIInChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-7-6-12-8-13(16)9-15-12/h1-5,12-13,15H,6-10H2/t12-,13-/m0/s1
InChIKeyNMLDSWOBDNMREW-STQMWFEESA-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

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Related Compounds

benzyl (1R,5R)-2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 129379581
benzyl 2,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 57474919
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepine-1-carboxylate
CID 67355838
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl 4-bromo-2-methylpiperidine-1-carboxylate
CID 119029057
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 124679814) is benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2C[C@H]1CN2.
What is the InChIKey of benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is NMLDSWOBDNMREW-STQMWFEESA-N. The full InChI is InChI=1S/C14H18N2O2/c17-14(18-10-11-4-2-1-3-5-11)16-7-6-12-8-13(16)9-15-12/h1-5,12-13,15H,6-10H2/t12-,13-/m0/s1.
What are the key properties of benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate?
benzyl (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-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 (1S,5S)-2,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 124679814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).