tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate

C18H23F2NO4 — CID 66974058

IUPACtert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C18H23F2NO4/c1-17(2,3)25-16(22)21-9-8-13(11-21)5-4-12-6-7-14-15(10-12)24-18(19,20)23-14/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyQHHJACDBACICTJ-UHFFFAOYSA-N
MW355.38 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 66974058) has the molecular formula C18H23F2NO4 and a molecular weight of 355.38 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID66974058
Molecular FormulaC18H23F2NO4
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Nametert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C18H23F2NO4/c1-17(2,3)25-16(22)21-9-8-13(11-21)5-4-12-6-7-14-15(10-12)24-18(19,20)23-14/h6-7,10,13H,4-5,8-9,11H2,1-3H3
InChIKeyQHHJACDBACICTJ-UHFFFAOYSA-N
XLogP4.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 54.20
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-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate (CID 66974058) is tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2ccc3c(c2)OC(F)(F)O3)C1.
What is the InChIKey of tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is QHHJACDBACICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO4/c1-17(2,3)25-16(22)21-9-8-13(11-21)5-4-12-6-7-14-15(10-12)24-18(19,20)23-14/h6-7,10,13H,4-5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 355.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66974058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).