ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate

C13H16N2O4 — CID 22521363

IUPACethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate
SMILESCCOC(=O)CNC(=O)N1CCOc2ccccc21
InChIInChI=1S/C13H16N2O4/c1-2-18-12(16)9-14-13(17)15-7-8-19-11-6-4-3-5-10(11)15/h3-6H,2,7-9H2,1H3,(H,14,17)
InChIKeyKDOUEQVVDSGSFU-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.16
Rot. Bonds3

About ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate

ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate (PubChem CID 22521363) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate
PubChem CID22521363
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate
SMILESCCOC(=O)CNC(=O)N1CCOc2ccccc21
InChIInChI=1S/C13H16N2O4/c1-2-18-12(16)9-14-13(17)15-7-8-19-11-6-4-3-5-10(11)15/h3-6H,2,7-9H2,1H3,(H,14,17)
InChIKeyKDOUEQVVDSGSFU-UHFFFAOYSA-N
XLogP1.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate (CID 22521363) is ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate is CCOC(=O)CNC(=O)N1CCOc2ccccc21.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate?
The InChIKey is KDOUEQVVDSGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-18-12(16)9-14-13(17)15-7-8-19-11-6-4-3-5-10(11)15/h3-6H,2,7-9H2,1H3,(H,14,17).
What are the key properties of ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate?
ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate has a molecular weight of 264.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,4-benzoxazine-4-carbonylamino)acetate is sourced from PubChem (CID 22521363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).