2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate

C11H13NO4 — CID 18392507

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO4/c1-7(12)11(13)16-8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5,12H2,1H3/t7-/m0/s1
InChIKeyQZEQINPAFFEWJF-ZETCQYMHSA-N
MW223.23 g/mol
LogP0.71
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate

2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate (PubChem CID 18392507) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
PubChem CID18392507
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)Oc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO4/c1-7(12)11(13)16-8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5,12H2,1H3/t7-/m0/s1
InChIKeyQZEQINPAFFEWJF-ZETCQYMHSA-N
XLogP0.71
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl 2-benzylsulfanylpropanoate
CID 78889042
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
1,3-benzodioxol-5-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999838
2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
CID 78829908
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate (CID 18392507) is 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate is C[C@H](N)C(=O)Oc1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate?
The InChIKey is QZEQINPAFFEWJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(12)11(13)16-8-2-3-9-10(6-8)15-5-4-14-9/h2-3,6-7H,4-5,12H2,1H3/t7-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate?
2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate has a molecular weight of 223.23 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl (2S)-2-aminopropanoate is sourced from PubChem (CID 18392507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).