ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate

C18H17NO5 — CID 687625

IUPACethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17NO5/c1-2-22-18(21)12-7-3-4-8-13(12)19-17(20)16-11-23-14-9-5-6-10-15(14)24-16/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyYSXGTWQHCFHNGJ-INIZCTEOSA-N
MW327.34 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate

ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (PubChem CID 687625) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
PubChem CID687625
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Nameethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H17NO5/c1-2-22-18(21)12-7-3-4-8-13(12)19-17(20)16-11-23-14-9-5-6-10-15(14)24-16/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyYSXGTWQHCFHNGJ-INIZCTEOSA-N
XLogP2.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 28578245
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 2276260
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate
CID 4274214
(3R)-N-(2-ethylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463995
dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 1090616
(3S)-N-[2-(4-ethoxyphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8873811
N-[2-(hydroxymethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 60653541
(3R)-N-(2,5-diethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 857312
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252
N-[2-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114309728
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (CID 687625) is ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The InChIKey is YSXGTWQHCFHNGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17NO5/c1-2-22-18(21)12-7-3-4-8-13(12)19-17(20)16-11-23-14-9-5-6-10-15(14)24-16/h3-10,16H,2,11H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate has a molecular weight of 327.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 687625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).