2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

C15H21NO3 — CID 84639220

IUPAC2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESCC1Nc2cc(C(C)(C)C)ccc2OC1CC(=O)O
InChIInChI=1S/C15H21NO3/c1-9-13(8-14(17)18)19-12-6-5-10(15(2,3)4)7-11(12)16-9/h5-7,9,13,16H,8H2,1-4H3,(H,17,18)
InChIKeyDWBODSXSXVYRGS-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.02
Rot. Bonds2

About 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid

2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 84639220) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
PubChem CID84639220
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
SMILESCC1Nc2cc(C(C)(C)C)ccc2OC1CC(=O)O
InChIInChI=1S/C15H21NO3/c1-9-13(8-14(17)18)19-12-6-5-10(15(2,3)4)7-11(12)16-9/h5-7,9,13,16H,8H2,1-4H3,(H,17,18)
InChIKeyDWBODSXSXVYRGS-UHFFFAOYSA-N
XLogP3.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-cyano-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 84626835
3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 84628313
1-[3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84627788
1-[2-(2-aminoethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84627787
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
2-(3,6-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanol
CID 84620897
methyl 2-(2-hydroxyethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84634284
3-amino-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82486288
1-[3-methyl-2-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]ethanone
CID 84633172
2-(7-tert-butyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetic acid
CID 82159947
2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 84619169
8-tert-butyl-2-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825490

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid (CID 84639220) is 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is CC1Nc2cc(C(C)(C)C)ccc2OC1CC(=O)O.
What is the InChIKey of 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is DWBODSXSXVYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9-13(8-14(17)18)19-12-6-5-10(15(2,3)4)7-11(12)16-9/h5-7,9,13,16H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid?
2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 263.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 84639220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).