ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate

C20H29N2O3+ — CID 11940744

IUPACethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H28N2O3/c1-2-25-20(24)17-9-5-6-10-18(17)21-19(23)14-22-12-11-15-7-3-4-8-16(15)13-22/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,23)/p+1/t15-,16-/m1/s1
InChIKeyVDUCVWGPDSVYLF-HZPDHXFCSA-O
MW345.46 g/mol
LogP1.90
Rot. Bonds5

About ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate (PubChem CID 11940744) has the molecular formula C20H29N2O3+ and a molecular weight of 345.46 g/mol. Its IUPAC name is ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
PubChem CID11940744
Molecular FormulaC20H29N2O3+
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Nameethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H28N2O3/c1-2-25-20(24)17-9-5-6-10-18(17)21-19(23)14-22-12-11-15-7-3-4-8-16(15)13-22/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,23)/p+1/t15-,16-/m1/s1
InChIKeyVDUCVWGPDSVYLF-HZPDHXFCSA-O
XLogP1.90
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
CID 11920704
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
CID 8899937
dimethyl 2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 11940620
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
ethyl 2-[[2-(cyclohexylcarbamoylamino)acetyl]amino]benzoate
CID 113001757
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
2-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 11935823
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-(cyclopentylcarbamoylamino)benzoate
CID 110755189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate (CID 11940744) is ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[NH+]1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate?
The InChIKey is VDUCVWGPDSVYLF-HZPDHXFCSA-O. The full InChI is InChI=1S/C20H28N2O3/c1-2-25-20(24)17-9-5-6-10-18(17)21-19(23)14-22-12-11-15-7-3-4-8-16(15)13-22/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3,(H,21,23)/p+1/t15-,16-/m1/s1.
What are the key properties of ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate has a molecular weight of 345.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 11940744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).