3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid

C15H21NO4 — CID 82328650

IUPAC3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc2c(c1)OCO2)C(C)C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)16(7-11(3)15(17)18)8-12-4-5-13-14(6-12)20-9-19-13/h4-6,10-11H,7-9H2,1-3H3,(H,17,18)
InChIKeyFXNIJLITFLRLNO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.35
Rot. Bonds6

About 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid

3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid (PubChem CID 82328650) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
PubChem CID82328650
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
SMILESCC(CN(Cc1ccc2c(c1)OCO2)C(C)C)C(=O)O
InChIInChI=1S/C15H21NO4/c1-10(2)16(7-11(3)15(17)18)8-12-4-5-13-14(6-12)20-9-19-13/h4-6,10-11H,7-9H2,1-3H3,(H,17,18)
InChIKeyFXNIJLITFLRLNO-UHFFFAOYSA-N
XLogP2.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
3-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butanoic acid
CID 62827804
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
CID 136550093
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
CID 142810291
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid (CID 82328650) is 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid is CC(CN(Cc1ccc2c(c1)OCO2)C(C)C)C(=O)O.
What is the InChIKey of 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is FXNIJLITFLRLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)16(7-11(3)15(17)18)8-12-4-5-13-14(6-12)20-9-19-13/h4-6,10-11H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid?
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82328650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).