ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate

C16H24N2O2 — CID 86319026

IUPACethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCC[C@H]2CC)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-3-13-7-5-6-10-18(13)15-9-8-12(11-14(15)17)16(19)20-4-2/h8-9,11,13H,3-7,10,17H2,1-2H3/t13-/m1/s1
InChIKeyXUSGTPCXSPAVGO-CYBMUJFWSA-N
MW276.38 g/mol
LogP3.21
Rot. Bonds4

About ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate

ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate (PubChem CID 86319026) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
PubChem CID86319026
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nameethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCCC[C@H]2CC)c(N)c1
InChIInChI=1S/C16H24N2O2/c1-3-13-7-5-6-10-18(13)15-9-8-12(11-14(15)17)16(19)20-4-2/h8-9,11,13H,3-7,10,17H2,1-2H3/t13-/m1/s1
InChIKeyXUSGTPCXSPAVGO-CYBMUJFWSA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]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

ethyl 3-amino-4-[(2-ethylpiperidin-1-yl)methyl]benzoate
CID 82165894
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
ethyl 6-(2-ethylpiperidin-1-yl)pyridine-3-carboxylate
CID 103613521
ethyl 2-amino-3-(2-ethylazepan-1-yl)benzoate
CID 104691272
4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
CID 104690142
ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 82775130
methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
CID 62889597
ethyl 3-amino-4-[(3R)-3-methylpiperidin-1-yl]benzoate
CID 86319022
3-amino-4-[2-(hydroxymethyl)azepan-1-yl]-N-methylbenzamide
CID 116633969
ethyl 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 102885804
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate?
The IUPAC name of ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate (CID 86319026) is ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCCC[C@H]2CC)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate?
The InChIKey is XUSGTPCXSPAVGO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-13-7-5-6-10-18(13)15-9-8-12(11-14(15)17)16(19)20-4-2/h8-9,11,13H,3-7,10,17H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate?
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate is sourced from PubChem (CID 86319026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).