5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one

C12H16N2O3 — CID 116835434

IUPAC5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(C)(CN)CO)cc21
InChIInChI=1S/C12H16N2O3/c1-12(6-13,7-15)8-3-4-10-9(5-8)14(2)11(16)17-10/h3-5,15H,6-7,13H2,1-2H3
InChIKeyYNBPMUMCIVPJDW-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.34
Rot. Bonds3

About 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one

5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116835434) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID116835434
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(C(C)(CN)CO)cc21
InChIInChI=1S/C12H16N2O3/c1-12(6-13,7-15)8-3-4-10-9(5-8)14(2)11(16)17-10/h3-5,15H,6-7,13H2,1-2H3
InChIKeyYNBPMUMCIVPJDW-UHFFFAOYSA-N
XLogP0.34
TPSA81.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115133179
5-[(1-amino-2-methylpropan-2-yl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115131826
5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115199956
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 82491054
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436
N-tert-butyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683308
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one (CID 116835434) is 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(C(C)(CN)CO)cc21.
What is the InChIKey of 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is YNBPMUMCIVPJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(6-13,7-15)8-3-4-10-9(5-8)14(2)11(16)17-10/h3-5,15H,6-7,13H2,1-2H3.
What are the key properties of 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one?
5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 236.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-hydroxy-2-methylpropan-2-yl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116835434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).