ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate

C15H17NO2 — CID 23511914

IUPACethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CC2CCCN2)cc1
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)13-8-5-12(6-9-13)7-10-14-4-3-11-16-14/h5-6,8-9,14,16H,2-4,11H2,1H3
InChIKeyKBYUVDDDNNOPNM-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.97
Rot. Bonds2

About ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate

ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate (PubChem CID 23511914) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate
PubChem CID23511914
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate
SMILESCCOC(=O)c1ccc(C#CC2CCCN2)cc1
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)13-8-5-12(6-9-13)7-10-14-4-3-11-16-14/h5-6,8-9,14,16H,2-4,11H2,1H3
InChIKeyKBYUVDDDNNOPNM-UHFFFAOYSA-N
XLogP1.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 4-(azepane-2-carbonylamino)benzoate
CID 64564434
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
CID 70155537
ethyl 4-(2-piperidin-2-ylethoxy)benzoate;hydrochloride
CID 56829802
ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-pyrrolidin-3-ylbenzoate
CID 116988515

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate?
The IUPAC name of ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate (CID 23511914) is ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate.
What is the SMILES notation for ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate?
The canonical SMILES for ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate is CCOC(=O)c1ccc(C#CC2CCCN2)cc1.
What is the InChIKey of ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate?
The InChIKey is KBYUVDDDNNOPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-18-15(17)13-8-5-12(6-9-13)7-10-14-4-3-11-16-14/h5-6,8-9,14,16H,2-4,11H2,1H3.
What are the key properties of ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate?
ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate has a molecular weight of 243.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-pyrrolidin-2-ylethynyl)benzoate is sourced from PubChem (CID 23511914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).