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

C17H21N3O4 — CID 122558861

IUPAC3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
SMILESCN(Cc1cnn(CCC(=O)O)c1)CC1COc2ccccc2O1
InChIInChI=1S/C17H21N3O4/c1-19(9-13-8-18-20(10-13)7-6-17(21)22)11-14-12-23-15-4-2-3-5-16(15)24-14/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,21,22)
InChIKeyOMBOLUATBKQXMM-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.63
Rot. Bonds7

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

3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid (PubChem CID 122558861) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
PubChem CID122558861
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
SMILESCN(Cc1cnn(CCC(=O)O)c1)CC1COc2ccccc2O1
InChIInChI=1S/C17H21N3O4/c1-19(9-13-8-18-20(10-13)7-6-17(21)22)11-14-12-23-15-4-2-3-5-16(15)24-14/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,21,22)
InChIKeyOMBOLUATBKQXMM-UHFFFAOYSA-N
XLogP1.63
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
4-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 95554956
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[2-(furan-2-yl)pyrimidin-5-yl]methyl]-N-methylmethanamine
CID 99929648
methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
CID 39903202
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methylmethanamine
CID 77091119
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrazol-1-ylbutanamide
CID 94821663
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
2-[cyclopropylmethyl(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)amino]acetic acid
CID 43656423
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]methanamine
CID 55354062

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid (CID 122558861) is 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid is CN(Cc1cnn(CCC(=O)O)c1)CC1COc2ccccc2O1.
What is the InChIKey of 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid?
The InChIKey is OMBOLUATBKQXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-19(9-13-8-18-20(10-13)7-6-17(21)22)11-14-12-23-15-4-2-3-5-16(15)24-14/h2-5,8,10,14H,6-7,9,11-12H2,1H3,(H,21,22).
What are the key properties of 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid?
3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 122558861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).