methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate

C16H16N2O4 — CID 850474

IUPACmethyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2onc3c2CCCC3)c1
InChIInChI=1S/C16H16N2O4/c1-21-16(20)10-5-4-6-11(9-10)17-15(19)14-12-7-2-3-8-13(12)18-22-14/h4-6,9H,2-3,7-8H2,1H3,(H,17,19)
InChIKeyUZIUKORJHPZQMJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.59
Rot. Bonds3

About methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate

methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate (PubChem CID 850474) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate
PubChem CID850474
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2onc3c2CCCC3)c1
InChIInChI=1S/C16H16N2O4/c1-21-16(20)10-5-4-6-11(9-10)17-15(19)14-12-7-2-3-8-13(12)18-22-14/h4-6,9H,2-3,7-8H2,1H3,(H,17,19)
InChIKeyUZIUKORJHPZQMJ-UHFFFAOYSA-N
XLogP2.59
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate?
The IUPAC name of methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate (CID 850474) is methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate is COC(=O)c1cccc(NC(=O)c2onc3c2CCCC3)c1.
What is the InChIKey of methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate?
The InChIKey is UZIUKORJHPZQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-21-16(20)10-5-4-6-11(9-10)17-15(19)14-12-7-2-3-8-13(12)18-22-14/h4-6,9H,2-3,7-8H2,1H3,(H,17,19).
What are the key properties of methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate?
methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate has a molecular weight of 300.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonylamino)benzoate is sourced from PubChem (CID 850474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).