(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid

C12H12BrNO5 — CID 119244146

IUPAC(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H12BrNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyGTRHXFPGIJVUJT-ZCFIWIBFSA-N
MW330.13 g/mol
LogP1.42
Rot. Bonds3

About (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid

(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid (PubChem CID 119244146) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
PubChem CID119244146
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Name(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
SMILESC[C@@H](NC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C12H12BrNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyGTRHXFPGIJVUJT-ZCFIWIBFSA-N
XLogP1.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
5-bromo-N-[1-(1-methoxycyclobutyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 136547662
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid (CID 119244146) is (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid is C[C@@H](NC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
The InChIKey is GTRHXFPGIJVUJT-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12BrNO5/c1-6(12(16)17)14-11(15)7-4-8(13)10-9(5-7)18-2-3-19-10/h4-6H,2-3H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid?
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid has a molecular weight of 330.13 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119244146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).