ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate

C17H21NO5 — CID 134927342

IUPACethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
SMILESCCOC(=O)[C@]1([C@H](C=O)C(C)C)NC(=O)Oc2ccc(C)cc21
InChIInChI=1S/C17H21NO5/c1-5-22-15(20)17(13(9-19)10(2)3)12-8-11(4)6-7-14(12)23-16(21)18-17/h6-10,13H,5H2,1-4H3,(H,18,21)/t13-,17+/m1/s1
InChIKeyIIUFSEZCWBVQOZ-DYVFJYSZSA-N
MW319.36 g/mol
LogP2.33
Rot. Bonds5

About ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate

ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate (PubChem CID 134927342) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
PubChem CID134927342
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
SMILESCCOC(=O)[C@]1([C@H](C=O)C(C)C)NC(=O)Oc2ccc(C)cc21
InChIInChI=1S/C17H21NO5/c1-5-22-15(20)17(13(9-19)10(2)3)12-8-11(4)6-7-14(12)23-16(21)18-17/h6-10,13H,5H2,1-4H3,(H,18,21)/t13-,17+/m1/s1
InChIKeyIIUFSEZCWBVQOZ-DYVFJYSZSA-N
XLogP2.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-6-fluoro-4-[(2S)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate
CID 134927147
ethyl (4R)-3-formyl-4-hydroxy-6-methyl-2-phenylchromene-4-carboxylate
CID 102052183
ethyl (4R)-2-(4-bromophenyl)-3-formyl-4-hydroxy-6-methylchromene-4-carboxylate
CID 102052187
ethyl 5-methyl-2-phenyl-1,3-benzodioxole-2-carboxylate
CID 57320364
ethyl 1,3,5-trimethyl-2-oxoindole-3-carboxylate
CID 56945773
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424
diethyl (2R)-1',5-dimethyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403714
2-(2,2-diethyl-6-methyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82162526
diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706188
ethyl 2-cyano-5-(4-methylphenyl)-3-oxo-1H-pyrrole-2-carboxylate
CID 102339776
ethyl 3-methyl-2-(5-methyl-1-benzofuran-2-yl)butanoate
CID 114732654
ethyl (4R)-2-tert-butyl-3-formyl-4-hydroxy-7-methoxychromene-4-carboxylate
CID 102052186

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
The IUPAC name of ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate (CID 134927342) is ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
The canonical SMILES for ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate is CCOC(=O)[C@]1([C@H](C=O)C(C)C)NC(=O)Oc2ccc(C)cc21.
What is the InChIKey of ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
The InChIKey is IIUFSEZCWBVQOZ-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-5-22-15(20)17(13(9-19)10(2)3)12-8-11(4)6-7-14(12)23-16(21)18-17/h6-10,13H,5H2,1-4H3,(H,18,21)/t13-,17+/m1/s1.
What are the key properties of ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate?
ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-methyl-4-[(2R)-3-methyl-1-oxobutan-2-yl]-2-oxo-3H-1,3-benzoxazine-4-carboxylate is sourced from PubChem (CID 134927342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).