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

C12H15NO4 — CID 22592459

IUPACmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
SMILESCOC(=O)C(C)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO4/c1-8(12(14)15-2)13-9-3-4-10-11(7-9)17-6-5-16-10/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyHAZIIZPGGDCQOM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.43
Rot. Bonds3

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

methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate (PubChem CID 22592459) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
PubChem CID22592459
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
SMILESCOC(=O)C(C)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H15NO4/c1-8(12(14)15-2)13-9-3-4-10-11(7-9)17-6-5-16-10/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyHAZIIZPGGDCQOM-UHFFFAOYSA-N
XLogP1.43
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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'}

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Related Compounds

methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
CID 82128876
2-(4-acetylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 42917950
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 4877660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate (CID 22592459) is methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate is COC(=O)C(C)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
The InChIKey is HAZIIZPGGDCQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(12(14)15-2)13-9-3-4-10-11(7-9)17-6-5-16-10/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate?
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate has a molecular weight of 237.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate is sourced from PubChem (CID 22592459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).