ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate

C15H17NO2 — CID 11042949

IUPACethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)16-12-6-9-14(16)11-10-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9,12H2,1H3
InChIKeyCKAVLRZLIMZCJK-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.66
Rot. Bonds1

About ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate

ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate (PubChem CID 11042949) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
PubChem CID11042949
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-2-18-15(17)16-12-6-9-14(16)11-10-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9,12H2,1H3
InChIKeyCKAVLRZLIMZCJK-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11253195
benzyl (2S)-2-(3-ethoxy-3-oxoprop-1-ynyl)pyrrolidine-1-carboxylate
CID 10924612
ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 86597288
tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
CID 164579314
ethyl 1-(2-phenylethynyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 132523369
ethyl 1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylate
CID 79490156
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
ethyl 2-(2-phenylethynyl)-2H-pyridine-1-carboxylate
CID 24813037
ethyl 3-ethyl-2-methyl-4-(2-phenylethynyl)cyclohex-2-ene-1-carboxylate
CID 11185554
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate (CID 11042949) is ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1C#Cc1ccccc1.
What is the InChIKey of ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The InChIKey is CKAVLRZLIMZCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-18-15(17)16-12-6-9-14(16)11-10-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9,12H2,1H3.
What are the key properties of ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11042949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).