3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid

C11H13NO4 — CID 650034

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid
SMILESO=C(O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO4/c13-11(14)3-4-12-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7,12H,3-6H2,(H,13,14)
InChIKeyVOWKZYWNFALNAK-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.34
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid (PubChem CID 650034) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid
PubChem CID650034
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid
SMILESO=C(O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C11H13NO4/c13-11(14)3-4-12-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7,12H,3-6H2,(H,13,14)
InChIKeyVOWKZYWNFALNAK-UHFFFAOYSA-N
XLogP1.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)acetamide
CID 565773
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
Dfc-cooh
CID 86079719
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-phenoxyacetate
CID 4461285
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-4-methylpentanoic acid
CID 7529644
N-Cyclopropyl-N'-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-oxalamide
CID 7584944
6-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4746352
3-(2,3-Dihydro-benzo[1,4]dioxin-6-ylamino)-propionic acid methyl ester
CID 646626
N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)propionamide
CID 2788656
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide
CID 2789424
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741832
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-L-valine
CID 663801

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid (CID 650034) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid is O=C(O)CCNc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid?
The InChIKey is VOWKZYWNFALNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-11(14)3-4-12-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7,12H,3-6H2,(H,13,14).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoic acid is sourced from PubChem (CID 650034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).