tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate

C16H23F2NO2 — CID 166644787

IUPACtert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate
SMILESC=C(/C(F)=C\C=C(/C)F)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F2NO2/c1-11(17)8-9-13(18)12(2)14-7-6-10-19(14)15(20)21-16(3,4)5/h8-9,14H,2,6-7,10H2,1,3-5H3/b11-8+,13-9+/t14-/m1/s1
InChIKeySZNJYAGZUHYFFM-CDBHNHRVSA-N
MW299.36 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate (PubChem CID 166644787) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate
PubChem CID166644787
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nametert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate
SMILESC=C(/C(F)=C\C=C(/C)F)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F2NO2/c1-11(17)8-9-13(18)12(2)14-7-6-10-19(14)15(20)21-16(3,4)5/h8-9,14H,2,6-7,10H2,1,3-5H3/b11-8+,13-9+/t14-/m1/s1
InChIKeySZNJYAGZUHYFFM-CDBHNHRVSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate (CID 166644787) is tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate is C=C(/C(F)=C\C=C(/C)F)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is SZNJYAGZUHYFFM-CDBHNHRVSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-11(17)8-9-13(18)12(2)14-7-6-10-19(14)15(20)21-16(3,4)5/h8-9,14H,2,6-7,10H2,1,3-5H3/b11-8+,13-9+/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166644787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).