3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid

C15H21NO4 — CID 60833770

IUPAC3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C15H21NO4/c1-11(2)16(8-7-15(17)18)9-12-10-19-13-5-3-4-6-14(13)20-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)
InChIKeyLBLQUWVERVQJOQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.01
Rot. Bonds6

About 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid

3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid (PubChem CID 60833770) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
PubChem CID60833770
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C15H21NO4/c1-11(2)16(8-7-15(17)18)9-12-10-19-13-5-3-4-6-14(13)20-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,18)
InChIKeyLBLQUWVERVQJOQ-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
CID 60834755
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]acetic acid
CID 60839498
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(propan-2-yl)amino]propanoic acid
CID 66364191
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-propan-2-ylacetamide
CID 66568540
2-amino-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-propan-2-ylacetamide
CID 96555110
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-phenylacetic acid
CID 136550180
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-methylsulfonylpropanamide
CID 51080559
4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027220
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid (CID 60833770) is 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)CC1COc2ccccc2O1.
What is the InChIKey of 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid?
The InChIKey is LBLQUWVERVQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)16(8-7-15(17)18)9-12-10-19-13-5-3-4-6-14(13)20-12/h3-6,11-12H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid?
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60833770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).