tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate

C16H18F2N2O2 — CID 66688373

IUPACtert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C16H18F2N2O2/c1-16(2,3)22-15(21)20-9-13(18)7-14(20)11-4-10(8-19)5-12(17)6-11/h4-6,13-14H,7,9H2,1-3H3
InChIKeyZIBIKKCEIIJTMK-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate

tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 66688373) has the molecular formula C16H18F2N2O2 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID66688373
Molecular FormulaC16H18F2N2O2
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Nametert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1cc(F)cc(C#N)c1
InChIInChI=1S/C16H18F2N2O2/c1-16(2,3)22-15(21)20-9-13(18)7-14(20)11-4-10(8-19)5-12(17)6-11/h4-6,13-14H,7,9H2,1-3H3
InChIKeyZIBIKKCEIIJTMK-UHFFFAOYSA-N
XLogP3.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate (CID 66688373) is tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1c1cc(F)cc(C#N)c1.
What is the InChIKey of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is ZIBIKKCEIIJTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2/c1-16(2,3)22-15(21)20-9-13(18)7-14(20)11-4-10(8-19)5-12(17)6-11/h4-6,13-14H,7,9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66688373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).