methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate

C15H21NO4 — CID 66097936

IUPACmethyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
SMILESCCC(N)C(CC(=O)OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4/c1-3-12(16)11(9-15(17)18-2)10-4-5-13-14(8-10)20-7-6-19-13/h4-5,8,11-12H,3,6-7,9,16H2,1-2H3
InChIKeyRQNBXQDIJCYMHV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.84
Rot. Bonds5

About methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate

methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate (PubChem CID 66097936) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
PubChem CID66097936
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
SMILESCCC(N)C(CC(=O)OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21NO4/c1-3-12(16)11(9-15(17)18-2)10-4-5-13-14(8-10)20-7-6-19-13/h4-5,8,11-12H,3,6-7,9,16H2,1-2H3
InChIKeyRQNBXQDIJCYMHV-UHFFFAOYSA-N
XLogP1.84
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
methyl 4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoate
CID 60861818
methyl 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
CID 66096414
methyl 4-amino-3-(furan-3-yl)hexanoate
CID 66097088
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoate
CID 65235132
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 99998061
ethyl 6-amino-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate
CID 60861991
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroacetate
CID 105426445
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutanoate
CID 66290653
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-ethoxyacetamide
CID 95358538

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
The IUPAC name of methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate (CID 66097936) is methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
The canonical SMILES for methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate is CCC(N)C(CC(=O)OC)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
The InChIKey is RQNBXQDIJCYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-12(16)11(9-15(17)18-2)10-4-5-13-14(8-10)20-7-6-19-13/h4-5,8,11-12H,3,6-7,9,16H2,1-2H3.
What are the key properties of methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate?
methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate has a molecular weight of 279.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)hexanoate is sourced from PubChem (CID 66097936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).