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

C17H21FN2O2 — CID 66684971

IUPACtert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(c2cc(F)cc(C#N)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H21FN2O2/c1-11-5-15(13-6-12(9-19)7-14(18)8-13)20(10-11)16(21)22-17(2,3)4/h6-8,11,15H,5,10H2,1-4H3/t11-,15?/m1/s1
InChIKeyRLZZFKHRJHQOAV-ZRKZCGFPSA-N
MW304.37 g/mol
LogP4.02
Rot. Bonds1

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

tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 66684971) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID66684971
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nametert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CC(c2cc(F)cc(C#N)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H21FN2O2/c1-11-5-15(13-6-12(9-19)7-14(18)8-13)20(10-11)16(21)22-17(2,3)4/h6-8,11,15H,5,10H2,1-4H3/t11-,15?/m1/s1
InChIKeyRLZZFKHRJHQOAV-ZRKZCGFPSA-N
XLogP4.02
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate (CID 66684971) is tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate is C[C@@H]1CC(c2cc(F)cc(C#N)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is RLZZFKHRJHQOAV-ZRKZCGFPSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-11-5-15(13-6-12(9-19)7-14(18)8-13)20(10-11)16(21)22-17(2,3)4/h6-8,11,15H,5,10H2,1-4H3/t11-,15?/m1/s1.
What are the key properties of tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate?
tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-(3-cyano-5-fluorophenyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66684971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).