ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C20H20N2O6 — CID 97457860

IUPACethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)Oc2cc(NC(=O)c3ccccc3OC)ccc2NC1=O
InChIInChI=1S/C20H20N2O6/c1-4-27-19(25)20(2)18(24)22-14-10-9-12(11-16(14)28-20)21-17(23)13-7-5-6-8-15(13)26-3/h5-11H,4H2,1-3H3,(H,21,23)(H,22,24)/t20-/m1/s1
InChIKeyFEHXKRIVWGMYJV-HXUWFJFHSA-N
MW384.39 g/mol
LogP2.60
Rot. Bonds5

About ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 97457860) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID97457860
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Nameethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)Oc2cc(NC(=O)c3ccccc3OC)ccc2NC1=O
InChIInChI=1S/C20H20N2O6/c1-4-27-19(25)20(2)18(24)22-14-10-9-12(11-16(14)28-20)21-17(23)13-7-5-6-8-15(13)26-3/h5-11H,4H2,1-3H3,(H,21,23)(H,22,24)/t20-/m1/s1
InChIKeyFEHXKRIVWGMYJV-HXUWFJFHSA-N
XLogP2.60
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 97457860) is ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)[C@]1(C)Oc2cc(NC(=O)c3ccccc3OC)ccc2NC1=O.
What is the InChIKey of ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is FEHXKRIVWGMYJV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-4-27-19(25)20(2)18(24)22-14-10-9-12(11-16(14)28-20)21-17(23)13-7-5-6-8-15(13)26-3/h5-11H,4H2,1-3H3,(H,21,23)(H,22,24)/t20-/m1/s1.
What are the key properties of ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 97457860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).