ethyl 4-pyrrolidin-2-ylbenzoate

C13H17NO2 — CID 146447328

IUPACethyl 4-pyrrolidin-2-ylbenzoate
SMILESCCOC(=O)c1ccc(C2CCCN2)cc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)11-7-5-10(6-8-11)12-4-3-9-14-12/h5-8,12,14H,2-4,9H2,1H3
InChIKeyARIPODSQBYGEAF-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.29
Rot. Bonds3

About ethyl 4-pyrrolidin-2-ylbenzoate

ethyl 4-pyrrolidin-2-ylbenzoate (PubChem CID 146447328) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl 4-pyrrolidin-2-ylbenzoate.

Molecular Properties

Compound Nameethyl 4-pyrrolidin-2-ylbenzoate
PubChem CID146447328
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl 4-pyrrolidin-2-ylbenzoate
SMILESCCOC(=O)c1ccc(C2CCCN2)cc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)11-7-5-10(6-8-11)12-4-3-9-14-12/h5-8,12,14H,2-4,9H2,1H3
InChIKeyARIPODSQBYGEAF-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876
ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate
CID 23511914
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
methyl 2-(4-pyrrolidin-2-ylphenyl)acetate
CID 70987357
methyl 2-[4-[(2R)-pyrrolidin-2-yl]phenyl]acetate
CID 66518883
ethyl 4-pyrrolidin-2-ylthiophene-3-carboxylate
CID 114748147
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethyl 4-(oxiran-2-yl)benzoate
CID 22123819
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-pyrrolidin-2-ylbenzoate?
The IUPAC name of ethyl 4-pyrrolidin-2-ylbenzoate (CID 146447328) is ethyl 4-pyrrolidin-2-ylbenzoate.
What is the SMILES notation for ethyl 4-pyrrolidin-2-ylbenzoate?
The canonical SMILES for ethyl 4-pyrrolidin-2-ylbenzoate is CCOC(=O)c1ccc(C2CCCN2)cc1.
What is the InChIKey of ethyl 4-pyrrolidin-2-ylbenzoate?
The InChIKey is ARIPODSQBYGEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)11-7-5-10(6-8-11)12-4-3-9-14-12/h5-8,12,14H,2-4,9H2,1H3.
What are the key properties of ethyl 4-pyrrolidin-2-ylbenzoate?
ethyl 4-pyrrolidin-2-ylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-pyrrolidin-2-ylbenzoate is sourced from PubChem (CID 146447328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).