ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate

C10H15NO4 — CID 134855117

IUPACethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate
SMILESCCOC(=O)C1(O)ON=C2CCCCC21
InChIInChI=1S/C10H15NO4/c1-2-14-9(12)10(13)7-5-3-4-6-8(7)11-15-10/h7,13H,2-6H2,1H3
InChIKeyKDBIWAOBQCDKBP-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.81
Rot. Bonds2

About ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate

ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate (PubChem CID 134855117) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate
PubChem CID134855117
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Nameethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate
SMILESCCOC(=O)C1(O)ON=C2CCCCC21
InChIInChI=1S/C10H15NO4/c1-2-14-9(12)10(13)7-5-3-4-6-8(7)11-15-10/h7,13H,2-6H2,1H3
InChIKeyKDBIWAOBQCDKBP-UHFFFAOYSA-N
XLogP0.81
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate (CID 134855117) is ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate is CCOC(=O)C1(O)ON=C2CCCCC21.
What is the InChIKey of ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate?
The InChIKey is KDBIWAOBQCDKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-2-14-9(12)10(13)7-5-3-4-6-8(7)11-15-10/h7,13H,2-6H2,1H3.
What are the key properties of ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate?
ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4,5,6,7-tetrahydro-3aH-2,1-benzoxazole-3-carboxylate is sourced from PubChem (CID 134855117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).