3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one

C9H14N2O2 — CID 82407822

IUPAC3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
SMILESCc1noc(C)c1CC(=O)C(C)N
InChIInChI=1S/C9H14N2O2/c1-5(10)9(12)4-8-6(2)11-13-7(8)3/h5H,4,10H2,1-3H3
InChIKeyXUQOKNMYSUIPHI-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.75
Rot. Bonds3

About 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one

3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one (PubChem CID 82407822) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
PubChem CID82407822
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
SMILESCc1noc(C)c1CC(=O)C(C)N
InChIInChI=1S/C9H14N2O2/c1-5(10)9(12)4-8-6(2)11-13-7(8)3/h5H,4,10H2,1-3H3
InChIKeyXUQOKNMYSUIPHI-UHFFFAOYSA-N
XLogP0.75
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanamide
CID 79235982
(2R)-2-amino-N,N-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]propanamide;hydrochloride
CID 119331106
[(2R)-3-oxopentan-2-yl] 2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 94870790
(2S)-2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethylbutanamide
CID 61164745
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
3-amino-N,N-bis[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]butanamide
CID 119796957
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-bis(3-methylbutyl)acetamide
CID 78847325
(2S)-2-amino-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylbutanamide
CID 119320910
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 119525893
N-(2-aminopropyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 110833015
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]propanoic acid
CID 16770026
(2S)-2-amino-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 107773582

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one?
The IUPAC name of 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one (CID 82407822) is 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one.
What is the SMILES notation for 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one?
The canonical SMILES for 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one is Cc1noc(C)c1CC(=O)C(C)N.
What is the InChIKey of 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one?
The InChIKey is XUQOKNMYSUIPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(10)9(12)4-8-6(2)11-13-7(8)3/h5H,4,10H2,1-3H3.
What are the key properties of 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one?
3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one is sourced from PubChem (CID 82407822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).