ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate

C15H23NO2 — CID 139211043

IUPACethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate
SMILESCCOC(=O)c1ccc(C[C@H](C)CN(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-5-18-15(17)14-8-6-13(7-9-14)10-12(2)11-16(3)4/h6-9,12H,5,10-11H2,1-4H3/t12-/m0/s1
InChIKeyZEQFEKPUOJYLQI-LBPRGKRZSA-N
MW249.35 g/mol
LogP2.60
Rot. Bonds6

About ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate

ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate (PubChem CID 139211043) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate
PubChem CID139211043
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate
SMILESCCOC(=O)c1ccc(C[C@H](C)CN(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-5-18-15(17)14-8-6-13(7-9-14)10-12(2)11-16(3)4/h6-9,12H,5,10-11H2,1-4H3/t12-/m0/s1
InChIKeyZEQFEKPUOJYLQI-LBPRGKRZSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]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 4-[2-(methylamino)propyl]benzoate
CID 70900098
ethyl 4-[4-(2-aminopropyl)phenyl]benzoate
CID 14368632
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
ethyl 4-[3-(dimethylamino)propyl]benzoate
CID 22908170
ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
CID 165350906
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 13302179
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate?
The IUPAC name of ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate (CID 139211043) is ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate.
What is the SMILES notation for ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate?
The canonical SMILES for ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate is CCOC(=O)c1ccc(C[C@H](C)CN(C)C)cc1.
What is the InChIKey of ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate?
The InChIKey is ZEQFEKPUOJYLQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23NO2/c1-5-18-15(17)14-8-6-13(7-9-14)10-12(2)11-16(3)4/h6-9,12H,5,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate?
ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate has a molecular weight of 249.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-(dimethylamino)-2-methylpropyl]benzoate is sourced from PubChem (CID 139211043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).