2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid

C14H17NO5 — CID 62818805

IUPAC2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc2c(c1)OCCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,13(17)18)15(3)12(16)9-4-5-10-11(8-9)20-7-6-19-10/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyYERRQPOEVIZFMX-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.39
Rot. Bonds3

About 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid

2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 62818805) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
PubChem CID62818805
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(=O)c1ccc2c(c1)OCCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-14(2,13(17)18)15(3)12(16)9-4-5-10-11(8-9)20-7-6-19-10/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyYERRQPOEVIZFMX-UHFFFAOYSA-N
XLogP1.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119200348
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687
2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 103219075
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859
N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 166180875
2-[carboxymethyl(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]acetic acid
CID 63650376
N-butan-2-yl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 121451464
2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
N-(3,3-dimethylbutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 34713416

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid (CID 62818805) is 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid is CN(C(=O)c1ccc2c(c1)OCCO2)C(C)(C)C(=O)O.
What is the InChIKey of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is YERRQPOEVIZFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,13(17)18)15(3)12(16)9-4-5-10-11(8-9)20-7-6-19-10/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid?
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62818805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).