benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C15H19NO2S — CID 70969256

IUPACbenzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCSCC1[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H19NO2S/c1-19-10-14-12-7-16(8-13(12)14)15(17)18-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?
InChIKeyNJSWJGZGKHINTC-PBWFPOADSA-N
MW277.39 g/mol
LogP2.86
Rot. Bonds4

About benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 70969256) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID70969256
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Namebenzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCSCC1[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H19NO2S/c1-19-10-14-12-7-16(8-13(12)14)15(17)18-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?
InChIKeyNJSWJGZGKHINTC-PBWFPOADSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (1R,2S,6R,7S)-9-(hydroxymethyl)-4-azatricyclo[5.3.0.02,6]decane-4-carboxylate
CID 162343225
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 70969256) is benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CSCC1[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12.
What is the InChIKey of benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NJSWJGZGKHINTC-PBWFPOADSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-19-10-14-12-7-16(8-13(12)14)15(17)18-9-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/t12-,13+,14?.
What are the key properties of benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 277.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 70969256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).