methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate

C12H15NO4 — CID 646626

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
SMILESCOC(=O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO4/c1-15-12(14)4-5-13-9-2-3-10-11(8-9)17-7-6-16-10/h2-3,8,13H,4-7H2,1H3
InChIKeyNTWSWYWOMUEQOL-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.43
Rot. Bonds4

About methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate (PubChem CID 646626) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
PubChem CID646626
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
SMILESCOC(=O)CCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO4/c1-15-12(14)4-5-13-9-2-3-10-11(8-9)17-7-6-16-10/h2-3,8,13H,4-7H2,1H3
InChIKeyNTWSWYWOMUEQOL-UHFFFAOYSA-N
XLogP1.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethofencarb
CID 91742
Ethyl 2-(1,3-benzodioxol-5-ylamino)acetate
CID 745625
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
N-(3,4-Dimethoxyphenyl)acetamide
CID 244160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)acetamide
CID 868039
2-methyl-N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)-2-propenamide
CID 940003
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] acetate
CID 2495005
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylthiourea
CID 2731591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 3365341
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-phenoxyacetate
CID 4461285

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate (CID 646626) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate is COC(=O)CCNc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
The InChIKey is NTWSWYWOMUEQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-12(14)4-5-13-9-2-3-10-11(8-9)17-7-6-16-10/h2-3,8,13H,4-7H2,1H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate has a molecular weight of 237.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate is sourced from PubChem (CID 646626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).