ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate

C19H19NO5 — CID 975255

IUPACethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H19NO5/c1-2-23-19(22)13-7-9-14(10-8-13)20-18(21)11-15-12-24-16-5-3-4-6-17(16)25-15/h3-10,15H,2,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeySKOUVYWQSUAILS-HNNXBMFYSA-N
MW341.36 g/mol
LogP3.03
Rot. Bonds5

About ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate (PubChem CID 975255) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate
PubChem CID975255
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nameethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C19H19NO5/c1-2-23-19(22)13-7-9-14(10-8-13)20-18(21)11-15-12-24-16-5-3-4-6-17(16)25-15/h3-10,15H,2,11-12H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeySKOUVYWQSUAILS-HNNXBMFYSA-N
XLogP3.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-bromophenyl)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]acetamide
CID 845205
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzoate
CID 2318276
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 1147518
ethyl 4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)sulfamoyl]benzoate
CID 55352502
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-(2-methylpropyl)acetamide
CID 29140761
4-[[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]acetyl]amino]-N,N-dimethylbenzamide
CID 27247292
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-2-ylacetamide
CID 969642
ethyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propanoate
CID 6358638
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7432771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate (CID 975255) is ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate?
The InChIKey is SKOUVYWQSUAILS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-2-23-19(22)13-7-9-14(10-8-13)20-18(21)11-15-12-24-16-5-3-4-6-17(16)25-15/h3-10,15H,2,11-12H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate has a molecular weight of 341.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 975255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).