3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid

C14H17NO5 — CID 114897255

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO5/c1-9(14(17)18)13(16)15-5-4-10-2-3-11-12(8-10)20-7-6-19-11/h2-3,8-9H,4-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQROMMFWDRRNVHK-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.84
Rot. Bonds5

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897255) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897255
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO5/c1-9(14(17)18)13(16)15-5-4-10-2-3-11-12(8-10)20-7-6-19-11/h2-3,8-9H,4-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyQROMMFWDRRNVHK-UHFFFAOYSA-N
XLogP0.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 120666625
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
1-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906864
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]but-2-enamide
CID 73010512
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-methyl-1-phenylurea
CID 113217470
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-N-methyl-N-propan-2-ylacetamide
CID 28577893
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid (CID 114897255) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is QROMMFWDRRNVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(14(17)18)13(16)15-5-4-10-2-3-11-12(8-10)20-7-6-19-11/h2-3,8-9H,4-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).