tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate

C16H19FN2O2 — CID 118426495

IUPACtert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C#N)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-8-4-5-14(19)11-6-7-12(10-18)13(17)9-11/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyZMGHHTJDLYHHHR-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.77
Rot. Bonds1

About tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 118426495) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate
PubChem CID118426495
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C#N)c(F)c1
InChIInChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-8-4-5-14(19)11-6-7-12(10-18)13(17)9-11/h6-7,9,14H,4-5,8H2,1-3H3
InChIKeyZMGHHTJDLYHHHR-UHFFFAOYSA-N
XLogP3.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate (CID 118426495) is tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(C#N)c(F)c1.
What is the InChIKey of tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZMGHHTJDLYHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-16(2,3)21-15(20)19-8-4-5-14(19)11-6-7-12(10-18)13(17)9-11/h6-7,9,14H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyano-3-fluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118426495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).