tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate

C23H24F2N2O3 — CID 68924364

IUPACtert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2c(C#N)cccc2-c2cc(F)ccc2F)C1
InChIInChI=1S/C23H24F2N2O3/c1-23(2,3)30-22(28)27-10-9-17(13-27)29-14-20-15(12-26)5-4-6-18(20)19-11-16(24)7-8-21(19)25/h4-8,11,17H,9-10,13-14H2,1-3H3
InChIKeyGPYNJSCCAXZWRH-UHFFFAOYSA-N
MW414.45 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate (PubChem CID 68924364) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate
PubChem CID68924364
Molecular FormulaC23H24F2N2O3
Molecular Weight414.45 g/mol
Exact Mass414.18
IUPAC Nametert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2c(C#N)cccc2-c2cc(F)ccc2F)C1
InChIInChI=1S/C23H24F2N2O3/c1-23(2,3)30-22(28)27-10-9-17(13-27)29-14-20-15(12-26)5-4-6-18(20)19-11-16(24)7-8-21(19)25/h4-8,11,17H,9-10,13-14H2,1-3H3
InChIKeyGPYNJSCCAXZWRH-UHFFFAOYSA-N
XLogP5.03
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate (CID 68924364) is tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2c(C#N)cccc2-c2cc(F)ccc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
The InChIKey is GPYNJSCCAXZWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-23(2,3)30-22(28)27-10-9-17(13-27)29-14-20-15(12-26)5-4-6-18(20)19-11-16(24)7-8-21(19)25/h4-8,11,17H,9-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-cyano-6-(2,5-difluorophenyl)phenyl]methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68924364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).