2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid

C17H15NO5 — CID 6931697

IUPAC2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H15NO5/c19-16(12-5-1-2-6-13(12)17(20)21)18-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyWGPKTSLFOQFARM-LLVKDONJSA-N
MW313.31 g/mol
LogP1.95
Rot. Bonds4

About 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid

2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid (PubChem CID 6931697) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
PubChem CID6931697
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H15NO5/c19-16(12-5-1-2-6-13(12)17(20)21)18-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/t11-/m1/s1
InChIKeyWGPKTSLFOQFARM-LLVKDONJSA-N
XLogP1.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoyl)-2-ethylfuran-3-carboxylic acid
CID 120820643
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-yloxybenzamide
CID 100581491
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-2-methylbenzamide
CID 51166783
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 38220831
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxybenzamide
CID 42908441
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 40620788
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid (CID 6931697) is 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid?
The InChIKey is WGPKTSLFOQFARM-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15NO5/c19-16(12-5-1-2-6-13(12)17(20)21)18-9-11-10-22-14-7-3-4-8-15(14)23-11/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid?
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 6931697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).