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

C14H16BrNO5 — CID 119200348

IUPAC2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cc(Br)c2c(c1)OCCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-14(2,13(18)19)16(3)12(17)8-6-9(15)11-10(7-8)20-4-5-21-11/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyKTCPCNMMLGYJDS-UHFFFAOYSA-N
MW358.19 g/mol
LogP2.16
Rot. Bonds3

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

2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid (PubChem CID 119200348) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
PubChem CID119200348
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cc(Br)c2c(c1)OCCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H16BrNO5/c1-14(2,13(18)19)16(3)12(17)8-6-9(15)11-10(7-8)20-4-5-21-11/h6-7H,4-5H2,1-3H3,(H,18,19)
InChIKeyKTCPCNMMLGYJDS-UHFFFAOYSA-N
XLogP2.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 94797685
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311
5-bromo-N-(2-methoxyethyl)-N-(3-phenylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60608023
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid (CID 119200348) is 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1cc(Br)c2c(c1)OCCO2)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is KTCPCNMMLGYJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-14(2,13(18)19)16(3)12(17)8-6-9(15)11-10(7-8)20-4-5-21-11/h6-7H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid?
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 358.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 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-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).