N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H21NO3 — CID 27233135

IUPACN-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(C)(C)C
InChIInChI=1S/C15H21NO3/c1-10(15(2,3)4)16-14(17)11-5-6-12-13(9-11)19-8-7-18-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyZISUYJGZZYOXCT-JTQLQIEISA-N
MW263.34 g/mol
LogP2.62
Rot. Bonds2

About N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 27233135) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID27233135
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC NameN-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(C)(C)C
InChIInChI=1S/C15H21NO3/c1-10(15(2,3)4)16-14(17)11-5-6-12-13(9-11)19-8-7-18-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)/t10-/m0/s1
InChIKeyZISUYJGZZYOXCT-JTQLQIEISA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467794
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
N-(1-bromo-4,4-dimethylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106356245
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
N-(3,3-dimethylbutan-2-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56805258
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898
N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 94831277

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 27233135) is N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(C)(C)C.
What is the InChIKey of N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is ZISUYJGZZYOXCT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H21NO3/c1-10(15(2,3)4)16-14(17)11-5-6-12-13(9-11)19-8-7-18-12/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)/t10-/m0/s1.
What are the key properties of N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 27233135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).