ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate

C16H15NO4 — CID 154721096

IUPACethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate
SMILESCCOC(=O)c1cc2ccccc2c2c1N[C@H](C)C(=O)O2
InChIInChI=1S/C16H15NO4/c1-3-20-16(19)12-8-10-6-4-5-7-11(10)14-13(12)17-9(2)15(18)21-14/h4-9,17H,3H2,1-2H3/t9-/m1/s1
InChIKeyDNAFSHGFICWEDH-SECBINFHSA-N
MW285.30 g/mol
LogP2.74
Rot. Bonds2

About ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate

ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate (PubChem CID 154721096) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate
PubChem CID154721096
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Nameethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate
SMILESCCOC(=O)c1cc2ccccc2c2c1N[C@H](C)C(=O)O2
InChIInChI=1S/C16H15NO4/c1-3-20-16(19)12-8-10-6-4-5-7-11(10)14-13(12)17-9(2)15(18)21-14/h4-9,17H,3H2,1-2H3/t9-/m1/s1
InChIKeyDNAFSHGFICWEDH-SECBINFHSA-N
XLogP2.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl benzo[e][1]benzofuran-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate?
The IUPAC name of ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate (CID 154721096) is ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate.
What is the SMILES notation for ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate?
The canonical SMILES for ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate is CCOC(=O)c1cc2ccccc2c2c1N[C@H](C)C(=O)O2.
What is the InChIKey of ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate?
The InChIKey is DNAFSHGFICWEDH-SECBINFHSA-N. The full InChI is InChI=1S/C16H15NO4/c1-3-20-16(19)12-8-10-6-4-5-7-11(10)14-13(12)17-9(2)15(18)21-14/h4-9,17H,3H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate?
ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-methyl-2-oxo-3,4-dihydrobenzo[h][1,4]benzoxazine-5-carboxylate is sourced from PubChem (CID 154721096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).