2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid

C14H19NO4 — CID 116953267

IUPAC2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCNC(c1cc2c(cc1C)OCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-8-5-10-11(19-7-18-10)6-9(8)12(15-4)14(2,3)13(16)17/h5-6,12,15H,7H2,1-4H3,(H,16,17)
InChIKeyOZPLHQIWECDDFT-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.10
Rot. Bonds4

About 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid

2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid (PubChem CID 116953267) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid
PubChem CID116953267
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid
SMILESCNC(c1cc2c(cc1C)OCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-8-5-10-11(19-7-18-10)6-9(8)12(15-4)14(2,3)13(16)17/h5-6,12,15H,7H2,1-4H3,(H,16,17)
InChIKeyOZPLHQIWECDDFT-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-3-(methylamino)propanoic acid
CID 116953198
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
N'-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propanehydrazide
CID 116847099
2,2-dimethyl-3-(methylamino)-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanenitrile
CID 116955736
1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one
CID 116860007
1-N,4-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116950251
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
4-(methylamino)-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-ol
CID 116953026
1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944122
3-methyl-2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butan-1-ol
CID 116960192
2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
CID 116960617

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid (CID 116953267) is 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid is CNC(c1cc2c(cc1C)OCO2)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid?
The InChIKey is OZPLHQIWECDDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8-5-10-11(19-7-18-10)6-9(8)12(15-4)14(2,3)13(16)17/h5-6,12,15H,7H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid?
2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid is sourced from PubChem (CID 116953267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).