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

C12H12NO5- — CID 7175692

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
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)/p-1/t7-/m1/s1
InChIKeyBXUOABIVUVVWJH-SSDOTTSWSA-M
MW250.23 g/mol
LogP-0.67
Rot. Bonds3

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

(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate (PubChem CID 7175692) has the molecular formula C12H12NO5- and a molecular weight of 250.23 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
PubChem CID7175692
Molecular FormulaC12H12NO5-
Molecular Weight250.23 g/mol
Exact Mass250.07
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
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)/p-1/t7-/m1/s1
InChIKeyBXUOABIVUVVWJH-SSDOTTSWSA-M
XLogP-0.67
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
N-(3-oxopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 64991581
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898
N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
N-[(1R)-1-(4-ethylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27211907

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate (CID 7175692) is (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate 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)propanoate?
The InChIKey is BXUOABIVUVVWJH-SSDOTTSWSA-M. 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)/p-1/t7-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate?
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate has a molecular weight of 250.23 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate is sourced from PubChem (CID 7175692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).