[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C22H23NO6 — CID 7988012

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H23NO6/c1-14(2)11-21(25)23-16-9-7-15(8-10-16)17(24)12-28-22(26)20-13-27-18-5-3-4-6-19(18)29-20/h3-10,14,20H,11-13H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyDCHPVPASAFDRNL-FQEVSTJZSA-N
MW397.43 g/mol
LogP3.24
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7988012) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7988012
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C22H23NO6/c1-14(2)11-21(25)23-16-9-7-15(8-10-16)17(24)12-28-22(26)20-13-27-18-5-3-4-6-19(18)29-20/h3-10,14,20H,11-13H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyDCHPVPASAFDRNL-FQEVSTJZSA-N
XLogP3.24
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
[2-(4-fluorophenyl)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4309357
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918894
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7988012) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is DCHPVPASAFDRNL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14(2)11-21(25)23-16-9-7-15(8-10-16)17(24)12-28-22(26)20-13-27-18-5-3-4-6-19(18)29-20/h3-10,14,20H,11-13H2,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7988012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).