methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

C8H13NO2 — CID 118681201

IUPACmethyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H]1CN[C@H]2C
InChIInChI=1S/C8H13NO2/c1-5-8(7(10)11-2)3-6(8)4-9-5/h5-6,9H,3-4H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyXALGDQALSLWQRH-SHYZEUOFSA-N
MW155.20 g/mol
LogP0.16
Rot. Bonds1

About methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 118681201) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID118681201
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C[C@@H]1CN[C@H]2C
InChIInChI=1S/C8H13NO2/c1-5-8(7(10)11-2)3-6(8)4-9-5/h5-6,9H,3-4H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyXALGDQALSLWQRH-SHYZEUOFSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S,2S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118674323
methyl (1S,2S)-2-(methoxymethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 118674300
(Z)-1,2-dichloroprop-1-ene;(1R,2R)-2-methyl-1-prop-1-en-2-yl-3-azabicyclo[3.1.0]hexane
CID 143403301
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
CID 125448955
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
methyl (2S)-aziridine-2-carboxylate
CID 10329257
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 (3S)-3-methoxy-5-methylpiperidine-3-carboxylate
CID 178133237
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 175049062
dimethyl (1R,3R,5R,7R)-tricyclo[3.3.0.03,7]octane-1,3-dicarboxylate
CID 102319809
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 118681201) is methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@@]12C[C@@H]1CN[C@H]2C.
What is the InChIKey of methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is XALGDQALSLWQRH-SHYZEUOFSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-8(7(10)11-2)3-6(8)4-9-5/h5-6,9H,3-4H2,1-2H3/t5-,6+,8+/m0/s1.
What are the key properties of methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S)-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 118681201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).