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

C16H23NO4 — CID 60834755

IUPAC4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C16H23NO4/c1-12(2)17(9-5-8-16(18)19)10-13-11-20-14-6-3-4-7-15(14)21-13/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyFIZQQLSVJFUKRH-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.40
Rot. Bonds7

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

4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid (PubChem CID 60834755) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
PubChem CID60834755
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC1COc2ccccc2O1
InChIInChI=1S/C16H23NO4/c1-12(2)17(9-5-8-16(18)19)10-13-11-20-14-6-3-4-7-15(14)21-13/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyFIZQQLSVJFUKRH-UHFFFAOYSA-N
XLogP2.40
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid with MolForge

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Related Compounds

3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
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
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)butanoic acid
CID 84617965
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
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid (CID 60834755) is 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)CC1COc2ccccc2O1.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid?
The InChIKey is FIZQQLSVJFUKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)17(9-5-8-16(18)19)10-13-11-20-14-6-3-4-7-15(14)21-13/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid?
4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 60834755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).