1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one

C15H22N2O2 — CID 89029903

IUPAC1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one
SMILESCN(C)C(C(=O)C(C)(C)C)C1=NOC2C=CC=CC12
InChIInChI=1S/C15H22N2O2/c1-15(2,3)14(18)13(17(4)5)12-10-8-6-7-9-11(10)19-16-12/h6-11,13H,1-5H3
InChIKeyNXBASWDGQZTFJZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.03
Rot. Bonds3

About 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one

1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one (PubChem CID 89029903) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one
PubChem CID89029903
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one
SMILESCN(C)C(C(=O)C(C)(C)C)C1=NOC2C=CC=CC12
InChIInChI=1S/C15H22N2O2/c1-15(2,3)14(18)13(17(4)5)12-10-8-6-7-9-11(10)19-16-12/h6-11,13H,1-5H3
InChIKeyNXBASWDGQZTFJZ-UHFFFAOYSA-N
XLogP2.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one (CID 89029903) is 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one is CN(C)C(C(=O)C(C)(C)C)C1=NOC2C=CC=CC12.
What is the InChIKey of 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one?
The InChIKey is NXBASWDGQZTFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)14(18)13(17(4)5)12-10-8-6-7-9-11(10)19-16-12/h6-11,13H,1-5H3.
What are the key properties of 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one?
1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one has a molecular weight of 262.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,7a-dihydro-1,2-benzoxazol-3-yl)-1-(dimethylamino)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 89029903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).