5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one

C11H20N2O3 — CID 153349641

IUPAC5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
SMILESCCOC1CC2OC(=O)NC2CC1N(C)C
InChIInChI=1S/C11H20N2O3/c1-4-15-10-6-9-7(12-11(14)16-9)5-8(10)13(2)3/h7-10H,4-6H2,1-3H3,(H,12,14)
InChIKeyMBGTZBZNVMMSLP-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.59
Rot. Bonds3

About 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one

5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one (PubChem CID 153349641) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
PubChem CID153349641
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one
SMILESCCOC1CC2OC(=O)NC2CC1N(C)C
InChIInChI=1S/C11H20N2O3/c1-4-15-10-6-9-7(12-11(14)16-9)5-8(10)13(2)3/h7-10H,4-6H2,1-3H3,(H,12,14)
InChIKeyMBGTZBZNVMMSLP-UHFFFAOYSA-N
XLogP0.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one (CID 153349641) is 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one is CCOC1CC2OC(=O)NC2CC1N(C)C.
What is the InChIKey of 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
The InChIKey is MBGTZBZNVMMSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-15-10-6-9-7(12-11(14)16-9)5-8(10)13(2)3/h7-10H,4-6H2,1-3H3,(H,12,14).
What are the key properties of 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one?
5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one has a molecular weight of 228.29 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-6-ethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 153349641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).