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

C19H19NO5 — CID 1147518

IUPACethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1
InChIInChI=1S/C19H19NO5/c1-3-23-19(22)13-8-10-14(11-9-13)20-18(21)17-12(2)24-15-6-4-5-7-16(15)25-17/h4-12,17H,3H2,1-2H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyKHFGZIASTNBUJF-SJCJKPOMSA-N
MW341.36 g/mol
LogP3.03
Rot. Bonds4

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

ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (PubChem CID 1147518) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
PubChem CID1147518
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nameethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1
InChIInChI=1S/C19H19NO5/c1-3-23-19(22)13-8-10-14(11-9-13)20-18(21)17-12(2)24-15-6-4-5-7-16(15)25-17/h4-12,17H,3H2,1-2H3,(H,20,21)/t12-,17-/m0/s1
InChIKeyKHFGZIASTNBUJF-SJCJKPOMSA-N
XLogP3.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385
ethyl 4-[[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]acetyl]amino]benzoate
CID 975255
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46665709
ethyl 6-acetyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950260
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93235059
(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117211
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
16-[(4-ethoxycarbonylphenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 3764153
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (CID 1147518) is ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cc1.
What is the InChIKey of ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The InChIKey is KHFGZIASTNBUJF-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H19NO5/c1-3-23-19(22)13-8-10-14(11-9-13)20-18(21)17-12(2)24-15-6-4-5-7-16(15)25-17/h4-12,17H,3H2,1-2H3,(H,20,21)/t12-,17-/m0/s1.
What are the key properties of ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate has a molecular weight of 341.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 1147518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).