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

C14H15NO2 — CID 11253195

IUPACmethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-17-14(16)15-11-5-8-13(15)10-9-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,11H2,1H3
InChIKeyCGYOQKMJIPLPIL-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.27
Rot. Bonds

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

methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate (PubChem CID 11253195) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
PubChem CID11253195
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namemethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-17-14(16)15-11-5-8-13(15)10-9-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,11H2,1H3
InChIKeyCGYOQKMJIPLPIL-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.27
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

ethyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 11042949
tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
CID 164579314
methyl (2R)-2-[2-(2-bromo-4,5-dimethoxyphenyl)ethynyl]piperidine-1-carboxylate
CID 102431225
methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate
CID 86230438
tert-butyl 2-(2-pyridin-4-ylethynyl)piperidine-1-carboxylate
CID 130758631
methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
[2-(2-phenylethynyl)piperidin-1-yl]-(5-phenyl-1,3-thiazol-4-yl)methanone
CID 175714419
methyl 2-(4-phenylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 134793006
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
methyl 2-benzylazepane-1-carboxylate
CID 102314657
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861
methyl 3-[[N'-methyl-N-(3-phenylprop-2-ynyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 75468529

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate (CID 11253195) is methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate is COC(=O)N1CCCC1C#Cc1ccccc1.
What is the InChIKey of methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The InChIKey is CGYOQKMJIPLPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-17-14(16)15-11-5-8-13(15)10-9-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,11H2,1H3.
What are the key properties of methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11253195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).