methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate

C13H16BrNO4 — CID 43723662

IUPACmethyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-8(13(16)17-2)15-7-9-5-10(14)12-11(6-9)18-3-4-19-12/h5-6,8,15H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyCYGYXSMWYSELKY-QMMMGPOBSA-N
MW330.18 g/mol
LogP1.87
Rot. Bonds4

About methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate

methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate (PubChem CID 43723662) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
PubChem CID43723662
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-8(13(16)17-2)15-7-9-5-10(14)12-11(6-9)18-3-4-19-12/h5-6,8,15H,3-4,7H2,1-2H3/t8-/m0/s1
InChIKeyCYGYXSMWYSELKY-QMMMGPOBSA-N
XLogP1.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate with MolForge

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Related Compounds

2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43402374
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 43143939
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 43553153
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
ethyl 2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]acetate
CID 60810649

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate (CID 43723662) is methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate?
The InChIKey is CYGYXSMWYSELKY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8(13(16)17-2)15-7-9-5-10(14)12-11(6-9)18-3-4-19-12/h5-6,8,15H,3-4,7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate?
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate has a molecular weight of 330.18 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate is sourced from PubChem (CID 43723662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).