2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid

C13H13NO7 — CID 63651788

IUPAC2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H13NO7/c15-11(16)5-14(6-12(17)18)13(19)10-7-20-8-3-1-2-4-9(8)21-10/h1-4,10H,5-7H2,(H,15,16)(H,17,18)
InChIKeyVTMPYZRGPLLELK-UHFFFAOYSA-N
MW295.25 g/mol
LogP-0.18
Rot. Bonds5

About 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid

2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid (PubChem CID 63651788) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
PubChem CID63651788
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)C1COc2ccccc2O1
InChIInChI=1S/C13H13NO7/c15-11(16)5-14(6-12(17)18)13(19)10-7-20-8-3-1-2-4-9(8)21-10/h1-4,10H,5-7H2,(H,15,16)(H,17,18)
InChIKeyVTMPYZRGPLLELK-UHFFFAOYSA-N
XLogP-0.18
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(2-hydroxyethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 44883375
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
(3R)-N,N-bis(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl chloride
CID 157116153
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 17015071
N-(2-aminoethyl)-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 120886335
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083
N-(2-chloroethyl)-N-cyclobutyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 102872650
N-benzyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904694
N-benzyl-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18830920
N-benzhydryl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4212192

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid (CID 63651788) is 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)C1COc2ccccc2O1.
What is the InChIKey of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid?
The InChIKey is VTMPYZRGPLLELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c15-11(16)5-14(6-12(17)18)13(19)10-7-20-8-3-1-2-4-9(8)21-10/h1-4,10H,5-7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid?
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid has a molecular weight of 295.25 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 63651788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).