benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate

C13H16N2O2 — CID 178029829

IUPACbenzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
SMILESCN1C2CN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C13H16N2O2/c1-14-11-7-15(8-12(11)14)13(16)17-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyDEKKVDLXGPYSFS-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.32
Rot. Bonds2

About benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate

benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 178029829) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID178029829
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebenzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
SMILESCN1C2CN(C(=O)OCc3ccccc3)CC21
InChIInChI=1S/C13H16N2O2/c1-14-11-7-15(8-12(11)14)13(16)17-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3
InChIKeyDEKKVDLXGPYSFS-UHFFFAOYSA-N
XLogP1.32
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (4aS,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 163270264
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate (CID 178029829) is benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate is CN1C2CN(C(=O)OCc3ccccc3)CC21.
What is the InChIKey of benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is DEKKVDLXGPYSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-11-7-15(8-12(11)14)13(16)17-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3.
What are the key properties of benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate?
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 178029829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).