benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

C13H16N2O2 — CID 27281884

IUPACbenzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2CN[C@H]2C1
InChIInChI=1S/C13H16N2O2/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12-/m0/s1
InChIKeyBCONCMOUSFKNCK-RYUDHWBXSA-N
MW232.28 g/mol
LogP1.23
Rot. Bonds2

About benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 27281884) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID27281884
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebenzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2CN[C@H]2C1
InChIInChI=1S/C13H16N2O2/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12-/m0/s1
InChIKeyBCONCMOUSFKNCK-RYUDHWBXSA-N
XLogP1.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;hydrochloride
CID 127263572
benzyl (1S,5S)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate;4-methylbenzenesulfonic acid
CID 86633081
benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101039813
benzyl (3aS,6aS)-3-(trifluoromethoxy)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;hydrochloride
CID 139450424
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 8-(methylamino)-3-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 156705167
benzyl (3S,4R)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate;[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 160666818
benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate (CID 27281884) is benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2CN[C@H]2C1.
What is the InChIKey of benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is BCONCMOUSFKNCK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(15-7-11-6-14-12(11)8-15)17-9-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2/t11-,12-/m0/s1.
What are the key properties of benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 27281884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).