5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid

C15H13NO6 — CID 125148607

IUPAC5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)o1
InChIInChI=1S/C15H13NO6/c17-14(16-7-9-5-6-12(21-9)15(18)19)13-8-20-10-3-1-2-4-11(10)22-13/h1-6,13H,7-8H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyLRWBTKQOOFMPLK-ZDUSSCGKSA-N
MW303.27 g/mol
LogP1.43
Rot. Bonds4

About 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid

5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 125148607) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
PubChem CID125148607
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)o1
InChIInChI=1S/C15H13NO6/c17-14(16-7-9-5-6-12(21-9)15(18)19)13-8-20-10-3-1-2-4-11(10)22-13/h1-6,13H,7-8H2,(H,16,17)(H,18,19)/t13-/m0/s1
InChIKeyLRWBTKQOOFMPLK-ZDUSSCGKSA-N
XLogP1.43
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[(2R,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 125131790
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
(3S)-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25495848
(3R)-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9049885
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 125149392
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62664381
N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108749292
N-[[3-(phenoxymethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55904380
(3S)-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94197913
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 71842552

Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid (CID 125148607) is 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)o1.
What is the InChIKey of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is LRWBTKQOOFMPLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13NO6/c17-14(16-7-9-5-6-12(21-9)15(18)19)13-8-20-10-3-1-2-4-11(10)22-13/h1-6,13H,7-8H2,(H,16,17)(H,18,19)/t13-/m0/s1.
What are the key properties of 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid?
5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 303.27 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 125148607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).