ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C14H17NO4 — CID 7242054

IUPACethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](C)Oc2ccc(C)cc21
InChIInChI=1S/C14H17NO4/c1-4-18-13(16)8-15-11-7-9(2)5-6-12(11)19-10(3)14(15)17/h5-7,10H,4,8H2,1-3H3/t10-/m0/s1
InChIKeyKRAPSELQVMPIBM-JTQLQIEISA-N
MW263.29 g/mol
LogP1.67
Rot. Bonds3

About ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate

ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 7242054) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID7242054
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](C)Oc2ccc(C)cc21
InChIInChI=1S/C14H17NO4/c1-4-18-13(16)8-15-11-7-9(2)5-6-12(11)19-10(3)14(15)17/h5-7,10H,4,8H2,1-3H3/t10-/m0/s1
InChIKeyKRAPSELQVMPIBM-JTQLQIEISA-N
XLogP1.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 95051568
(2R)-2,6-dimethyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1431536
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
(2S)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 51686538
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 3225025
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
4-[[2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 7242054) is ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is CCOC(=O)CN1C(=O)[C@H](C)Oc2ccc(C)cc21.
What is the InChIKey of ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is KRAPSELQVMPIBM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO4/c1-4-18-13(16)8-15-11-7-9(2)5-6-12(11)19-10(3)14(15)17/h5-7,10H,4,8H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 263.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 7242054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).