ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate

C18H27N2O3+ — CID 8930587

IUPACethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C18H26N2O3/c1-4-23-18(22)15-5-7-16(8-6-15)19-17(21)12-20-10-13(2)9-14(3)11-20/h5-8,13-14H,4,9-12H2,1-3H3,(H,19,21)/p+1/t13-,14-/m0/s1
InChIKeyMIOWAPUIYPLAOK-KBPBESRZSA-O
MW319.43 g/mol
LogP1.36
Rot. Bonds5

About ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate (PubChem CID 8930587) has the molecular formula C18H27N2O3+ and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
PubChem CID8930587
Molecular FormulaC18H27N2O3+
Molecular Weight319.43 g/mol
Exact Mass319.20
IUPAC Nameethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C18H26N2O3/c1-4-23-18(22)15-5-7-16(8-6-15)19-17(21)12-20-10-13(2)9-14(3)11-20/h5-8,13-14H,4,9-12H2,1-3H3,(H,19,21)/p+1/t13-,14-/m0/s1
InChIKeyMIOWAPUIYPLAOK-KBPBESRZSA-O
XLogP1.36
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[(2-morpholin-4-ium-4-ylacetyl)amino]benzoate
CID 7360402
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
2-(3,5-dimethylpiperidin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 5084841
N-[4-(difluoromethoxy)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930997
4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 8930945
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
ethyl 4-[[2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8529311
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(phenylcarbamoyl)acetamide
CID 8540741

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate (CID 8930587) is ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
The InChIKey is MIOWAPUIYPLAOK-KBPBESRZSA-O. The full InChI is InChI=1S/C18H26N2O3/c1-4-23-18(22)15-5-7-16(8-6-15)19-17(21)12-20-10-13(2)9-14(3)11-20/h5-8,13-14H,4,9-12H2,1-3H3,(H,19,21)/p+1/t13-,14-/m0/s1.
What are the key properties of ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate has a molecular weight of 319.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8930587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).