2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid

C15H19NO4 — CID 82025550

IUPAC2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
SMILESCCC1Oc2ccc(CC(=O)O)cc2N(C(C)C)C1=O
InChIInChI=1S/C15H19NO4/c1-4-12-15(19)16(9(2)3)11-7-10(8-14(17)18)5-6-13(11)20-12/h5-7,9,12H,4,8H2,1-3H3,(H,17,18)
InChIKeyNMRFWTXLBDATIJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.23
Rot. Bonds4

About 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid

2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid (PubChem CID 82025550) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
PubChem CID82025550
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
SMILESCCC1Oc2ccc(CC(=O)O)cc2N(C(C)C)C1=O
InChIInChI=1S/C15H19NO4/c1-4-12-15(19)16(9(2)3)11-7-10(8-14(17)18)5-6-13(11)20-12/h5-7,9,12H,4,8H2,1-3H3,(H,17,18)
InChIKeyNMRFWTXLBDATIJ-UHFFFAOYSA-N
XLogP2.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-aminoacetyl)-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339792
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338568
2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338377
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338649
5-amino-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82346193
6-propanoyl-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82022132
2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82354955
6-(4-aminobutyl)-2,4-di(propan-2-yl)-1,4-benzoxazin-3-one
CID 82339815

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid?
The IUPAC name of 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid (CID 82025550) is 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid.
What is the SMILES notation for 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid?
The canonical SMILES for 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid is CCC1Oc2ccc(CC(=O)O)cc2N(C(C)C)C1=O.
What is the InChIKey of 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid?
The InChIKey is NMRFWTXLBDATIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-4-12-15(19)16(9(2)3)11-7-10(8-14(17)18)5-6-13(11)20-12/h5-7,9,12H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid?
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid is sourced from PubChem (CID 82025550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).