(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid

C12H13NO5 — CID 54991570

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-3-2-4-9-10(8)18-6-5-17-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyGYOLJTXIKWJPLT-SSDOTTSWSA-N
MW251.24 g/mol
LogP0.66
Rot. Bonds3

About (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid

(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid (PubChem CID 54991570) 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-5-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
PubChem CID54991570
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
SMILESC[C@@H](NC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-3-2-4-9-10(8)18-6-5-17-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1
InChIKeyGYOLJTXIKWJPLT-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

N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
CID 61136399
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
CID 43614580
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-(1-amino-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106356919
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid (CID 54991570) is (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid is C[C@@H](NC(=O)c1cccc2c1OCCO2)C(=O)O.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid?
The InChIKey is GYOLJTXIKWJPLT-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)8-3-2-4-9-10(8)18-6-5-17-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid?
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-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-5-carbonylamino)propanoic acid is sourced from PubChem (CID 54991570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).