[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C16H21NO5 — CID 9491231

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO5/c1-4-16(2,3)17-14(18)10-22-15(19)11-5-6-12-13(9-11)21-8-7-20-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyFUOJWJBLUYTAKD-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.92
Rot. Bonds5

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 9491231) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID9491231
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21NO5/c1-4-16(2,3)17-14(18)10-22-15(19)11-5-6-12-13(9-11)21-8-7-20-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18)
InChIKeyFUOJWJBLUYTAKD-UHFFFAOYSA-N
XLogP1.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18202481
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491201
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530725
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 9491231) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CCC(C)(C)NC(=O)COC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is FUOJWJBLUYTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-16(2,3)17-14(18)10-22-15(19)11-5-6-12-13(9-11)21-8-7-20-12/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,18).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 9491231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).