2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

C14H17NO5 — CID 82338568

IUPAC2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCCC1Oc2cc(CO)ccc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-3-11-13(17)15(8(2)14(18)19)10-5-4-9(7-16)6-12(10)20-11/h4-6,8,11,16H,3,7H2,1-2H3,(H,18,19)
InChIKeyOTPHLTVFFDFFIB-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.16
Rot. Bonds4

About 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid

2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 82338568) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID82338568
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCCC1Oc2cc(CO)ccc2N(C(C)C(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-3-11-13(17)15(8(2)14(18)19)10-5-4-9(7-16)6-12(10)20-11/h4-6,8,11,16H,3,7H2,1-2H3,(H,18,19)
InChIKeyOTPHLTVFFDFFIB-UHFFFAOYSA-N
XLogP1.16
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
methyl 2-[7-(aminomethyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338649
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338594
4-benzyl-2-ethyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338571
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
2-[2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]-2-methylpropanoic acid
CID 82338377
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
CID 82025550
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338612
7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3381852
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 82338568) is 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CCC1Oc2cc(CO)ccc2N(C(C)C(=O)O)C1=O.
What is the InChIKey of 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is OTPHLTVFFDFFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-11-13(17)15(8(2)14(18)19)10-5-4-9(7-16)6-12(10)20-11/h4-6,8,11,16H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 82338568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).