2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid

C13H15NO5 — CID 99784112

IUPAC2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
SMILESCC[C@H](NC(=O)C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-2-9(14-12(15)13(16)17)8-3-4-10-11(7-8)19-6-5-18-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyBWAQAHGKCXYPCS-VIFPVBQESA-N
MW265.26 g/mol
LogP1.11
Rot. Bonds3

About 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid

2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid (PubChem CID 99784112) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
PubChem CID99784112
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
SMILESCC[C@H](NC(=O)C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-2-9(14-12(15)13(16)17)8-3-4-10-11(7-8)19-6-5-18-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyBWAQAHGKCXYPCS-VIFPVBQESA-N
XLogP1.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
CID 55951268
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 102554840
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoylamino]-N-ethyl-N-methylpropanamide
CID 167775101
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]pyrrolidine-3-carboxamide
CID 119742450
4-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]carbamoyl]pyridine-2-carboxylic acid
CID 129467448
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119182132

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid (CID 99784112) is 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid is CC[C@H](NC(=O)C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid?
The InChIKey is BWAQAHGKCXYPCS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-9(14-12(15)13(16)17)8-3-4-10-11(7-8)19-6-5-18-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid?
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid has a molecular weight of 265.26 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 99784112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).