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

C14H16BrNO5 — CID 119249707

IUPAC3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-14(2,13(18)19)7-16-12(17)8-5-9(15)11-10(6-8)20-3-4-21-11/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOKRKBNRSMUGBCV-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.06
Rot. Bonds4

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

3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119249707) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119249707
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-14(2,13(18)19)7-16-12(17)8-5-9(15)11-10(6-8)20-3-4-21-11/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOKRKBNRSMUGBCV-UHFFFAOYSA-N
XLogP2.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119200348
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
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
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119460175
4-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122126923
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 119249707) is 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1cc(Br)c2c(c1)OCCO2)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is OKRKBNRSMUGBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-14(2,13(18)19)7-16-12(17)8-5-9(15)11-10(6-8)20-3-4-21-11/h5-6H,3-4,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 358.19 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).