(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid

C12H13NO5 — CID 7175693

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyBXUOABIVUVVWJH-SSDOTTSWSA-N
MW251.24 g/mol
LogP0.66
Rot. Bonds3

About (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid

(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid (PubChem CID 7175693) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
PubChem CID7175693
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyBXUOABIVUVVWJH-SSDOTTSWSA-N
XLogP0.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pentanoic acid
CID 41302849
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid (CID 7175693) is (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid is C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid?
The InChIKey is BXUOABIVUVVWJH-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-2-3-9-10(6-8)18-5-4-17-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid?
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid is sourced from PubChem (CID 7175693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).