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

C9H15NO — CID 167254812

IUPAC(1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESC=C(OC)[C@@H]1[C@@H]2C[C@@H]2CN1C
InChIInChI=1S/C9H15NO/c1-6(11-3)9-8-4-7(8)5-10(9)2/h7-9H,1,4-5H2,2-3H3/t7-,8-,9-/m1/s1
InChIKeyKTXNWSBHAIKXIY-IWSPIJDZSA-N
MW153.22 g/mol
LogP1.10
Rot. Bonds2

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

(1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 167254812) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID167254812
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESC=C(OC)[C@@H]1[C@@H]2C[C@@H]2CN1C
InChIInChI=1S/C9H15NO/c1-6(11-3)9-8-4-7(8)5-10(9)2/h7-9H,1,4-5H2,2-3H3/t7-,8-,9-/m1/s1
InChIKeyKTXNWSBHAIKXIY-IWSPIJDZSA-N
XLogP1.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5R)-3-methyl-3-azabicyclo[3.1.0]hexane-2-carbonyl iodide
CID 170258058
(1S,2S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 164921904
methyl 1,3,5-trimethylpiperidine-2-carboxylate
CID 123500244
(1S,2R,5R)-2,3-dimethyl-3-azabicyclo[3.1.0]hexane
CID 59917347
(2R,5S)-2-(1-methoxyethenyl)-3,5-dimethyl-1,3-oxazolidine
CID 131072081
N'-(4-fluorophenyl)-3-methyl-3-azabicyclo[3.1.0]hexane-2-carbohydrazide
CID 134209959
methyl (3S,3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylate
CID 146435938
(1S,2R,5R)-3-methyl-2-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 68574217
(E,1S,5S,8S)-N-methoxy-6-methyl-6-azatricyclo[3.2.1.03,8]octan-4-imine
CID 129230724
(1S,4S,5S)-2-methyl-2-azabicyclo[2.2.1]heptan-5-ol
CID 139364909
2-(2-methoxyethyl)-2-azabicyclo[2.2.1]heptan-5-ol
CID 156546441
1-(1-methylaziridin-2-yl)ethenamine
CID 173470431

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane (CID 167254812) is (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane is C=C(OC)[C@@H]1[C@@H]2C[C@@H]2CN1C.
What is the InChIKey of (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is KTXNWSBHAIKXIY-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H15NO/c1-6(11-3)9-8-4-7(8)5-10(9)2/h7-9H,1,4-5H2,2-3H3/t7-,8-,9-/m1/s1.
What are the key properties of (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane?
(1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 153.22 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-(1-methoxyethenyl)-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167254812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).