3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C8H13NO2 — CID 163437517

IUPAC3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1CC(N)C(=O)C2(C)OC12
InChIInChI=1S/C8H13NO2/c1-4-3-5(9)6(10)8(2)7(4)11-8/h4-5,7H,3,9H2,1-2H3
InChIKeyAVSXHZZSXKTUBM-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.08
Rot. Bonds

About 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one

3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 163437517) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID163437517
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1CC(N)C(=O)C2(C)OC12
InChIInChI=1S/C8H13NO2/c1-4-3-5(9)6(10)8(2)7(4)11-8/h4-5,7H,3,9H2,1-2H3
InChIKeyAVSXHZZSXKTUBM-UHFFFAOYSA-N
XLogP0.08
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,2-dimethyloxolan-3-one
CID 126990472
5-amino-7,7-dimethyloxepane-2,6-dione
CID 118241040
(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260403
(1R,3S,4R,6R)-1,3-dimethyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 46180474
trans-(1R,2R)-2-methylcyclopropan-1-amine
CID 12953691
2,2,4,5-tetramethylcyclopentan-1-one
CID 13492787
(1R,2S,6R)-1,4-dimethylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one
CID 102096201
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
cis-(1S,2R)-2-methylcyclopropan-1-amine;hydrochloride
CID 146012745
2,4,4,5,5-pentamethylcyclopentane-1,3-dione
CID 20686650
(2S,4R,5S,8S,9R)-4,5,8,12-tetramethyl-3-oxatricyclo[7.3.0.02,4]dodec-1(12)-en-11-one
CID 15475316
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 163437517) is 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is CC1CC(N)C(=O)C2(C)OC12.
What is the InChIKey of 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is AVSXHZZSXKTUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-3-5(9)6(10)8(2)7(4)11-8/h4-5,7H,3,9H2,1-2H3.
What are the key properties of 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 155.20 g/mol, XLogP of 0.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,5-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 163437517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).