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

C14H17NO5 — CID 82338542

IUPAC3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC1(C)Oc2cc(CO)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-14(2)13(19)15(6-5-12(17)18)10-4-3-9(8-16)7-11(10)20-14/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyIVAOFSXJCDYTGC-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.16
Rot. Bonds4

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

3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (PubChem CID 82338542) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
PubChem CID82338542
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
SMILESCC1(C)Oc2cc(CO)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-14(2)13(19)15(6-5-12(17)18)10-4-3-9(8-16)7-11(10)20-14/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyIVAOFSXJCDYTGC-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

Analyze 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338544
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
4-[(2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazin-7-yl)amino]-4-oxobutanoic acid
CID 39194373
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82063704
6-(hydroxymethyl)-4-(methoxymethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82338323
4-[2-(dimethylamino)ethyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063735
4-(2-fluoroethyl)-7-iodo-2,2-dimethyl-1,4-benzoxazin-3-one
CID 89210487
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 28815908
7-(aminomethyl)-2,2-dimethyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82338731
8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
CID 144575050
2-[4-[2-(methoxycarbonylamino)ethyl]-2,2-dimethyl-3-oxo-1,4-benzoxazin-6-yl]acetic acid
CID 174623771
7-amino-4-[(4-chlorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28815928

Frequently Asked Questions

What is the IUPAC name of 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid (CID 82338542) is 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is CC1(C)Oc2cc(CO)ccc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
The InChIKey is IVAOFSXJCDYTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2)13(19)15(6-5-12(17)18)10-4-3-9(8-16)7-11(10)20-14/h3-4,7,16H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid?
3-[7-(hydroxymethyl)-2,2-dimethyl-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 3-[7-(hydroxymethyl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid is sourced from PubChem (CID 82338542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).