2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid

C13H16BrNO4 — CID 43754308

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
SMILESCC(C)NC(C(=O)O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-7(2)15-11(13(16)17)8-5-9(14)12-10(6-8)18-3-4-19-12/h5-7,11,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyUOUVVRXLQORGSP-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.34
Rot. Bonds4

About 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid (PubChem CID 43754308) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
PubChem CID43754308
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
SMILESCC(C)NC(C(=O)O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H16BrNO4/c1-7(2)15-11(13(16)17)8-5-9(14)12-10(6-8)18-3-4-19-12/h5-7,11,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyUOUVVRXLQORGSP-UHFFFAOYSA-N
XLogP2.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetic acid
CID 61002763
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(butan-2-ylamino)acetamide
CID 61024000
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
CID 122036909
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 63649887
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274
2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 66188672
methyl 2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-enylamino)acetate
CID 62355073

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid (CID 43754308) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid is CC(C)NC(C(=O)O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid?
The InChIKey is UOUVVRXLQORGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-7(2)15-11(13(16)17)8-5-9(14)12-10(6-8)18-3-4-19-12/h5-7,11,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid has a molecular weight of 330.18 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid is sourced from PubChem (CID 43754308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).