tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate

C17H22FNO2 — CID 134960982

IUPACtert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO2/c1-5-14-10-11-15(12-6-8-13(18)9-7-12)19(14)16(20)21-17(2,3)4/h5-9,14-15H,1,10-11H2,2-4H3
InChIKeyAGYYVIKREWSTAP-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 134960982) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID134960982
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate
SMILESC=CC1CCC(c2ccc(F)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22FNO2/c1-5-14-10-11-15(12-6-8-13(18)9-7-12)19(14)16(20)21-17(2,3)4/h5-9,14-15H,1,10-11H2,2-4H3
InChIKeyAGYYVIKREWSTAP-UHFFFAOYSA-N
XLogP4.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Encyprate
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(R)-3-((4''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
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(R)-3-((2''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
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(R)-3-((3''-fluorobiphenyl-4-yl)methyl)-5-methyloxazolidin-2-one
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US10030020, Example 150
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ethyl N-benzhydryl-N-methylcarbamate
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1-[2-(3-Fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 20895669
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CID 50747032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate (CID 134960982) is tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate is C=CC1CCC(c2ccc(F)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is AGYYVIKREWSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-5-14-10-11-15(12-6-8-13(18)9-7-12)19(14)16(20)21-17(2,3)4/h5-9,14-15H,1,10-11H2,2-4H3.
What are the key properties of tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 291.37 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-5-(4-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134960982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).