3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid

C13H17NO3 — CID 84628133

IUPAC3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)NC(CCC(=O)O)CO2
InChIInChI=1S/C13H17NO3/c1-8-5-9(2)13-11(6-8)14-10(7-17-13)3-4-12(15)16/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyUZFBMLDIUXDWSM-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.34
Rot. Bonds3

About 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid

3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid (PubChem CID 84628133) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
PubChem CID84628133
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
SMILESCc1cc(C)c2c(c1)NC(CCC(=O)O)CO2
InChIInChI=1S/C13H17NO3/c1-8-5-9(2)13-11(6-8)14-10(7-17-13)3-4-12(15)16/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyUZFBMLDIUXDWSM-UHFFFAOYSA-N
XLogP2.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-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

3-ethyl-6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82229951
3-(6,8-dimethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
CID 84643313
3-(8-cyano-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid
CID 84626838
3-(5,8-diamino-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)propanoic acid
CID 89397085
3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117169398
3-(7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84620908
3-(2-cyclopentyl-4,5-dihydro-1,3-oxazol-4-yl)propanoic acid
CID 115060959
3-(3,5-dimethyl-4H-pyrazol-4-yl)propanoic acid
CID 23009819
4-[(3R)-7-methyl-1,2,3,4-tetrahydroquinolin-3-yl]butanoic acid
CID 129452228
3-[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
CID 137349244
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253

Frequently Asked Questions

What is the IUPAC name of 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
The IUPAC name of 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid (CID 84628133) is 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid.
What is the SMILES notation for 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
The canonical SMILES for 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid is Cc1cc(C)c2c(c1)NC(CCC(=O)O)CO2.
What is the InChIKey of 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
The InChIKey is UZFBMLDIUXDWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-5-9(2)13-11(6-8)14-10(7-17-13)3-4-12(15)16/h5-6,10,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid?
3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propanoic acid is sourced from PubChem (CID 84628133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).