propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C14H18N2O4 — CID 82345940

IUPACpropan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC(C)OC(=O)CN1C(=O)C(C)Oc2cccc(N)c21
InChIInChI=1S/C14H18N2O4/c1-8(2)19-12(17)7-16-13-10(15)5-4-6-11(13)20-9(3)14(16)18/h4-6,8-9H,7,15H2,1-3H3
InChIKeyZDDKKUXXQKLGBT-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.33
Rot. Bonds3

About propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 82345940) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID82345940
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namepropan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC(C)OC(=O)CN1C(=O)C(C)Oc2cccc(N)c21
InChIInChI=1S/C14H18N2O4/c1-8(2)19-12(17)7-16-13-10(15)5-4-6-11(13)20-9(3)14(16)18/h4-6,8-9H,7,15H2,1-3H3
InChIKeyZDDKKUXXQKLGBT-UHFFFAOYSA-N
XLogP1.33
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(5-amino-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82346175
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 82345925
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 82345948
5-[(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82345995
2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 82345996
5-amino-4-(2-methylprop-2-enyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346244
5-amino-2-methyl-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82345993
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
5-amino-4-[2-(dimethylamino)ethyl]-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82346249
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82346291

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 82345940) is propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CC(C)OC(=O)CN1C(=O)C(C)Oc2cccc(N)c21.
What is the InChIKey of propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is ZDDKKUXXQKLGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(2)19-12(17)7-16-13-10(15)5-4-6-11(13)20-9(3)14(16)18/h4-6,8-9H,7,15H2,1-3H3.
What are the key properties of propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 278.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-amino-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 82345940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).