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

C13H17NO4 — CID 43538500

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-9(13(15)16-2)8-14-10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyPDMHRQUNYXJUMD-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.68
Rot. Bonds4

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

methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate (PubChem CID 43538500) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
PubChem CID43538500
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-9(13(15)16-2)8-14-10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyPDMHRQUNYXJUMD-UHFFFAOYSA-N
XLogP1.68
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.68
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 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
CID 103232397
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 103233841
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330
1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989154
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1-methoxypropan-2-yl)acetamide
CID 60684179
methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate
CID 95782828
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
methyl 3-[3-(dimethylamino)-4-methylanilino]-2-methylpropanoate
CID 113297784
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate (CID 43538500) is methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate is COC(=O)C(C)CNc1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate?
The InChIKey is PDMHRQUNYXJUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(13(15)16-2)8-14-10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate?
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate has a molecular weight of 251.28 g/mol, XLogP of 1.68, 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)-2-methylpropanoate is sourced from PubChem (CID 43538500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).