3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole

C9H12N2O — CID 175855142

IUPAC3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(C2[C@H]3CNC[C@@H]23)no1
InChIInChI=1S/C9H12N2O/c1-5-2-8(11-12-5)9-6-3-10-4-7(6)9/h2,6-7,9-10H,3-4H2,1H3/t6-,7+,9?
InChIKeyQTDMVDVUXWXYGH-AVSFMBPQSA-N
MW164.21 g/mol
LogP0.92
Rot. Bonds1

About 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole

3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole (PubChem CID 175855142) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole
PubChem CID175855142
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole
SMILESCc1cc(C2[C@H]3CNC[C@@H]23)no1
InChIInChI=1S/C9H12N2O/c1-5-2-8(11-12-5)9-6-3-10-4-7(6)9/h2,6-7,9-10H,3-4H2,1H3/t6-,7+,9?
InChIKeyQTDMVDVUXWXYGH-AVSFMBPQSA-N
XLogP0.92
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

exo-2-(3-Methyl-5-isoxazolyl)-7-azabicyclo[2.2.1]heptane hydrochloride
CID 9794379
Epiboxidine
CID 5747670
7-(3-Methylisoxazol-5-yl)-6-aza-bicyclo[2.2.1]heptane
CID 21574409
Exo-epiboxidine
CID 44577577
5-Methyl-3-(pyrrolidin-2-yl)-1,2-oxazole
CID 25220780
Endo-epiboxidine
CID 44577578
5-(7-Azabicyclo[2.2.1]hept-2-en-2-yl)-3-methyl-1,2-oxazole
CID 44577579
5-(8-Azabicyclo[3.2.1]octan-3-yl)-3-methyl-1,2-oxazole;oxalic acid
CID 46905352
2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-N-cyclohexylacetamide
CID 40777334
5-[(1R,6R)-9-azabicyclo[4.2.1]non-2-en-2-yl]-3-propan-2-yl-1,2-oxazole
CID 56677105
5-[2-(2-Azabicyclo[2.1.1]hexan-1-yl)ethyl]-3-methyl-1,2-oxazole
CID 25140218
N-tert-butyl-2-[(3R,4S)-3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]acetamide
CID 25313431

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole (CID 175855142) is 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole is Cc1cc(C2[C@H]3CNC[C@@H]23)no1.
What is the InChIKey of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole?
The InChIKey is QTDMVDVUXWXYGH-AVSFMBPQSA-N. The full InChI is InChI=1S/C9H12N2O/c1-5-2-8(11-12-5)9-6-3-10-4-7(6)9/h2,6-7,9-10H,3-4H2,1H3/t6-,7+,9?.
What are the key properties of 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole?
3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole has a molecular weight of 164.21 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 175855142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).