ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate

C13H17NO4 — CID 19994713

IUPACethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)Nc2ccc(O)cc2O1
InChIInChI=1S/C13H17NO4/c1-3-17-12(16)6-7-13(2)14-10-5-4-9(15)8-11(10)18-13/h4-5,8,14-15H,3,6-7H2,1-2H3
InChIKeySUTNSZCOHQRQLW-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.26
Rot. Bonds4

About ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate

ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate (PubChem CID 19994713) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate
PubChem CID19994713
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate
SMILESCCOC(=O)CCC1(C)Nc2ccc(O)cc2O1
InChIInChI=1S/C13H17NO4/c1-3-17-12(16)6-7-13(2)14-10-5-4-9(15)8-11(10)18-13/h4-5,8,14-15H,3,6-7H2,1-2H3
InChIKeySUTNSZCOHQRQLW-UHFFFAOYSA-N
XLogP2.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate (CID 19994713) is ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate is CCOC(=O)CCC1(C)Nc2ccc(O)cc2O1.
What is the InChIKey of ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate?
The InChIKey is SUTNSZCOHQRQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-17-12(16)6-7-13(2)14-10-5-4-9(15)8-11(10)18-13/h4-5,8,14-15H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate?
ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate has a molecular weight of 251.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-hydroxy-2-methyl-3H-1,3-benzoxazol-2-yl)propanoate is sourced from PubChem (CID 19994713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).