methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride

C9H16ClNO2 — CID 11229498

IUPACmethyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-9(2)5-4-10-7(6(5)9)8(11)12-3;/h5-7,10H,4H2,1-3H3;1H/t5-,6-,7-;/m0./s1
InChIKeyFKVUDBWXNAFSPB-MKXDVQRUSA-N
MW205.68 g/mol
LogP0.83
Rot. Bonds1

About methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride

methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride (PubChem CID 11229498) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
PubChem CID11229498
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Namemethyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.Cl
InChIInChI=1S/C9H15NO2.ClH/c1-9(2)5-4-10-7(6(5)9)8(11)12-3;/h5-7,10H,4H2,1-3H3;1H/t5-,6-,7-;/m0./s1
InChIKeyFKVUDBWXNAFSPB-MKXDVQRUSA-N
XLogP0.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 11229499
Sodium (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 163283385
rac-methyl (1R,5S)-2-azabicyclo(3.1.0)hexane-1-carboxylate
CID 10953607
Ethyl 3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 13150528
Methyl 5,5-dimethylpiperidine-2-carboxylate hydrochloride
CID 67791332
Methyl 6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxylate hydrochloride
CID 68993955
Methyl 3-methylpiperidine-2-carboxylate hydrochloride
CID 89739579
(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
CID 11869789
methyl (1S,5R)-2-azabicyclo[3.1.0]hexane-1-carboxylate hydrochloride
CID 43810927
rac-methyl (1R,2S,5S)-3-azabicyclo(3.1.0)hexane-2-carboxylate hydrochloride
CID 72207749
Methyl 4-methylpiperidine-2-carboxylate hydrochloride
CID 75422084
rac-ethyl (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
CID 132342192

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The IUPAC name of methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride (CID 11229498) is methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride is COC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.Cl.
What is the InChIKey of methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The InChIKey is FKVUDBWXNAFSPB-MKXDVQRUSA-N. The full InChI is InChI=1S/C9H15NO2.ClH/c1-9(2)5-4-10-7(6(5)9)8(11)12-3;/h5-7,10H,4H2,1-3H3;1H/t5-,6-,7-;/m0./s1.
What are the key properties of methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride has a molecular weight of 205.68 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride is sourced from PubChem (CID 11229498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).