tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate

C15H19F2NO2 — CID 66847700

IUPACtert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(16)6-7-12(11)17/h6-7,9,13H,4-5,8H2,1-3H3/t13-/m1/s1
InChIKeyNHTBSGSOPWDMCE-CYBMUJFWSA-N
MW283.32 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate (PubChem CID 66847700) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
PubChem CID66847700
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(16)6-7-12(11)17/h6-7,9,13H,4-5,8H2,1-3H3/t13-/m1/s1
InChIKeyNHTBSGSOPWDMCE-CYBMUJFWSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate (CID 66847700) is tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate?
The InChIKey is NHTBSGSOPWDMCE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(16)6-7-12(11)17/h6-7,9,13H,4-5,8H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66847700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).