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

C13H15NO5 — CID 113257882

IUPACmethyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-8(13(16)17-2)14-12(15)9-3-4-10-11(7-9)19-6-5-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyPXHAVAAYIZCXGX-MRVPVSSYSA-N
MW265.26 g/mol
LogP0.75
Rot. Bonds3

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

methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate (PubChem CID 113257882) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
PubChem CID113257882
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO5/c1-8(13(16)17-2)14-12(15)9-3-4-10-11(7-9)19-6-5-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyPXHAVAAYIZCXGX-MRVPVSSYSA-N
XLogP0.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
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-[1-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25237075
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate?
The IUPAC name of methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate (CID 113257882) is methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate?
The canonical SMILES for methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate is COC(=O)[C@@H](C)NC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate?
The InChIKey is PXHAVAAYIZCXGX-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-8(13(16)17-2)14-12(15)9-3-4-10-11(7-9)19-6-5-18-10/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/t8-/m1/s1.
What are the key properties of methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate?
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate has a molecular weight of 265.26 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate is sourced from PubChem (CID 113257882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).