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

C20H19NO2 — CID 12965385

IUPACbenzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C20H19NO2/c22-20(23-16-18-10-5-2-6-11-18)21-15-7-12-19(21)14-13-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12,15-16H2
InChIKeyMXZIFQOJAWXTFS-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.84
Rot. Bonds2

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

benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate (PubChem CID 12965385) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
PubChem CID12965385
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namebenzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCC1C#Cc1ccccc1
InChIInChI=1S/C20H19NO2/c22-20(23-16-18-10-5-2-6-11-18)21-15-7-12-19(21)14-13-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12,15-16H2
InChIKeyMXZIFQOJAWXTFS-UHFFFAOYSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate (CID 12965385) is benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCC1C#Cc1ccccc1.
What is the InChIKey of benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
The InChIKey is MXZIFQOJAWXTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c22-20(23-16-18-10-5-2-6-11-18)21-15-7-12-19(21)14-13-17-8-3-1-4-9-17/h1-6,8-11,19H,7,12,15-16H2.
What are the key properties of benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate?
benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 12965385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).