ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate

C17H25N2O4+ — CID 8899937

IUPACethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H24N2O4/c1-4-22-17(21)14-7-5-6-8-15(14)18-16(20)11-19-9-12(2)23-13(3)10-19/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,20)/p+1/t12-,13-/m0/s1
InChIKeyZEIZQMIECDIILZ-STQMWFEESA-O
MW321.40 g/mol
LogP0.49
Rot. Bonds5

About ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate

ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate (PubChem CID 8899937) has the molecular formula C17H25N2O4+ and a molecular weight of 321.40 g/mol. Its IUPAC name is ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
PubChem CID8899937
Molecular FormulaC17H25N2O4+
Molecular Weight321.40 g/mol
Exact Mass321.18
IUPAC Nameethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1
InChIInChI=1S/C17H24N2O4/c1-4-22-17(21)14-7-5-6-8-15(14)18-16(20)11-19-9-12(2)23-13(3)10-19/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,20)/p+1/t12-,13-/m0/s1
InChIKeyZEIZQMIECDIILZ-STQMWFEESA-O
XLogP0.49
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-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
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
methyl 2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930705
ethyl 2-[[2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9262167
ethyl 2-(propanoylamino)benzoate
CID 4190428
N-(2-cyanophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 2508609
ethyl 2-[[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]amino]benzoate
CID 8759498
ethyl 5-chloro-2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 7897380
ethyl 5-chloro-2-[[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 4076650
ethyl (3S)-1-[2-(2-methoxycarbonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532996
N-(2-chloro-3-pyridinyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8520047
2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 8899231

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate (CID 8899937) is ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C[NH+]1C[C@H](C)O[C@@H](C)C1.
What is the InChIKey of ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate?
The InChIKey is ZEIZQMIECDIILZ-STQMWFEESA-O. The full InChI is InChI=1S/C17H24N2O4/c1-4-22-17(21)14-7-5-6-8-15(14)18-16(20)11-19-9-12(2)23-13(3)10-19/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,20)/p+1/t12-,13-/m0/s1.
What are the key properties of ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate has a molecular weight of 321.40 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8899937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).