3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid

C14H19NO4 — CID 116953198

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
SMILESCNC(c1ccc2c(c1)OCCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-14(2,13(16)17)12(15-3)9-4-5-10-11(8-9)19-7-6-18-10/h4-5,8,12,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyBMLXGDPGQMVZGN-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.83
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid (PubChem CID 116953198) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
PubChem CID116953198
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
SMILESCNC(c1ccc2c(c1)OCCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-14(2,13(16)17)12(15-3)9-4-5-10-11(8-9)19-7-6-18-10/h4-5,8,12,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyBMLXGDPGQMVZGN-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)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

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]butanoic acid
CID 116959676
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethyl-1-N,2-N,2-N-trimethylbutane-1,2-diamine
CID 79058631
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxy-2-ethyl-N-methylbutan-1-amine
CID 116759960
methyl (3S)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171248716
2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 116953267
N-[(1S)-1-[25-[(1S)-1-acetamido-2,2,2-trichloroethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-2,2,2-trichloroethyl]acetamide
CID 99693766
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-phenylmethanamine
CID 43481511
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid (CID 116953198) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid is CNC(c1ccc2c(c1)OCCO2)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid?
The InChIKey is BMLXGDPGQMVZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,13(16)17)12(15-3)9-4-5-10-11(8-9)19-7-6-18-10/h4-5,8,12,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid is sourced from PubChem (CID 116953198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).