ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C15H19NO4 — CID 54450342

IUPACethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C(C)C)c2ccccc2O1
InChIInChI=1S/C15H19NO4/c1-4-19-15(18)13-9-16(14(17)10(2)3)11-7-5-6-8-12(11)20-13/h5-8,10,13H,4,9H2,1-3H3
InChIKeyWUMYLATUCOQFIJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.00
Rot. Bonds3

About ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 54450342) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID54450342
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(=O)C(C)C)c2ccccc2O1
InChIInChI=1S/C15H19NO4/c1-4-19-15(18)13-9-16(14(17)10(2)3)11-7-5-6-8-12(11)20-13/h5-8,10,13H,4,9H2,1-3H3
InChIKeyWUMYLATUCOQFIJ-UHFFFAOYSA-N
XLogP2.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
4-[(2S,3S)-2-amino-3-methylpentanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61254036
(2R,4S,5S,7R)-5-amino-9-[(2R)-2-ethoxycarbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-hydroxy-2,7-dimethyl-9-oxononanoic acid
CID 22882328
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
4-(2-amino-3-methylbutanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 61252660
methyl (2R)-4-(2,2-diphenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 9451729
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
4-(2-amino-3-methoxypropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 81089567
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392
methyl (2R)-4-[(2R)-2-(2,3-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643395
ethyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 70611609
2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 30372759

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 54450342) is ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1CN(C(=O)C(C)C)c2ccccc2O1.
What is the InChIKey of ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is WUMYLATUCOQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-19-15(18)13-9-16(14(17)10(2)3)11-7-5-6-8-12(11)20-13/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 54450342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).