2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid

C14H19NO4 — CID 65061141

IUPAC2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(c1ccc2c(c1)OCO2)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(15(4)14(2,3)13(16)17)10-5-6-11-12(7-10)19-8-18-11/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyCJKVKKCLRFPXEW-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.27
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid

2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 65061141) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID65061141
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(c1ccc2c(c1)OCO2)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(15(4)14(2,3)13(16)17)10-5-6-11-12(7-10)19-8-18-11/h5-7,9H,8H2,1-4H3,(H,16,17)
InChIKeyCJKVKKCLRFPXEW-UHFFFAOYSA-N
XLogP2.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
1-(1,3-benzodioxol-5-yl)ethyl-nitrocarbamic acid
CID 67124319
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
2-[1-(1,3-benzodioxol-5-yl)ethyl-butan-2-ylamino]acetic acid
CID 65062499
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-2,2-dimethylpropanoate
CID 6984648
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid (CID 65061141) is 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid is CC(c1ccc2c(c1)OCO2)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CJKVKKCLRFPXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(15(4)14(2,3)13(16)17)10-5-6-11-12(7-10)19-8-18-11/h5-7,9H,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65061141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).