methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

C9H15NO3 — CID 118674300

IUPACmethyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1NCC2C[C@]21C(=O)OC
InChIInChI=1S/C9H15NO3/c1-12-5-7-9(8(11)13-2)3-6(9)4-10-7/h6-7,10H,3-5H2,1-2H3/t6?,7-,9+/m1/s1
InChIKeyRTRHFDPXDATOCV-HEWOVZETSA-N
MW185.22 g/mol
LogP-0.22
Rot. Bonds3

About methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118674300) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118674300
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC[C@H]1NCC2C[C@]21C(=O)OC
InChIInChI=1S/C9H15NO3/c1-12-5-7-9(8(11)13-2)3-6(9)4-10-7/h6-7,10H,3-5H2,1-2H3/t6?,7-,9+/m1/s1
InChIKeyRTRHFDPXDATOCV-HEWOVZETSA-N
XLogP-0.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118681201
methyl (1S,2S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118674323
3-(methoxymethyl)-2,2-dimethylaziridine
CID 135013065
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
CID 125448955
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 102239853
methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl (1S,6S)-3-azabicyclo[4.1.0]heptane-6-carboxylate;hydrochloride
CID 135382656
methyl 2-ethylbicyclo[2.2.1]heptane-2-carboxylate
CID 174441667
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118674300) is methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC[C@H]1NCC2C[C@]21C(=O)OC.
What is the InChIKey of methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is RTRHFDPXDATOCV-HEWOVZETSA-N. The full InChI is InChI=1S/C9H15NO3/c1-12-5-7-9(8(11)13-2)3-6(9)4-10-7/h6-7,10H,3-5H2,1-2H3/t6?,7-,9+/m1/s1.
What are the key properties of methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of -0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118674300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).