ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate

C17H21NO4 — CID 135009810

IUPACethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate
SMILESCCCCC1OC(=O)C=C(C(=O)OCC)N1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-5-11-15-18(13-9-7-6-8-10-13)14(12-16(19)22-15)17(20)21-4-2/h6-10,12,15H,3-5,11H2,1-2H3
InChIKeyXOGHTJBVBXSULT-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate

ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate (PubChem CID 135009810) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate
PubChem CID135009810
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate
SMILESCCCCC1OC(=O)C=C(C(=O)OCC)N1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-5-11-15-18(13-9-7-6-8-10-13)14(12-16(19)22-15)17(20)21-4-2/h6-10,12,15H,3-5,11H2,1-2H3
InChIKeyXOGHTJBVBXSULT-UHFFFAOYSA-N
XLogP3.01
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 29521
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2-Propenoic acid, 2-methyl-, 2-(ethylphenylamino)ethyl ester
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Ethyl 2-[methyl(phenyl)amino]acetate
CID 265936
2(5H)Furanone, 4-(N-(2-dimethylaminoethyl)-N-phenylamino)-3-methyl-
CID 54130
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CID 50999349
Dimethyl 2-(phenylamino)fumarate
CID 12213510
N,N-bis-(2-butyryloxy-ethyl)-aniline
CID 12810861
Diethyl 2,2'-(phenylimino)diacetate
CID 3734838
Fumaric acid, anilino-, diethyl ester
CID 5372735
Dimethyl 2-(phenylamino)maleate
CID 5712530

Frequently Asked Questions

What is the IUPAC name of ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate?
The IUPAC name of ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate (CID 135009810) is ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate.
What is the SMILES notation for ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate?
The canonical SMILES for ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate is CCCCC1OC(=O)C=C(C(=O)OCC)N1c1ccccc1.
What is the InChIKey of ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate?
The InChIKey is XOGHTJBVBXSULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-5-11-15-18(13-9-7-6-8-10-13)14(12-16(19)22-15)17(20)21-4-2/h6-10,12,15H,3-5,11H2,1-2H3.
What are the key properties of ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate?
ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-butyl-6-oxo-3-phenyl-2H-1,3-oxazine-4-carboxylate is sourced from PubChem (CID 135009810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).