tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate

C16H23F2NO3 — CID 138701537

IUPACtert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C(/C(F)=C\C=C(/C)F)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F2NO3/c1-10(17)6-7-13(18)11(2)14-8-12(20)9-19(14)15(21)22-16(3,4)5/h6-7,12,14,20H,2,8-9H2,1,3-5H3/b10-6+,13-7+/t12-,14-/m1/s1
InChIKeyWPAPDDZXFPACCN-BWPRMXFLSA-N
MW315.36 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 138701537) has the molecular formula C16H23F2NO3 and a molecular weight of 315.36 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID138701537
Molecular FormulaC16H23F2NO3
Molecular Weight315.36 g/mol
Exact Mass315.16
IUPAC Nametert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate
SMILESC=C(/C(F)=C\C=C(/C)F)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23F2NO3/c1-10(17)6-7-13(18)11(2)14-8-12(20)9-19(14)15(21)22-16(3,4)5/h6-7,12,14,20H,2,8-9H2,1,3-5H3/b10-6+,13-7+/t12-,14-/m1/s1
InChIKeyWPAPDDZXFPACCN-BWPRMXFLSA-N
XLogP3.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate (CID 138701537) is tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate is C=C(/C(F)=C\C=C(/C)F)[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is WPAPDDZXFPACCN-BWPRMXFLSA-N. The full InChI is InChI=1S/C16H23F2NO3/c1-10(17)6-7-13(18)11(2)14-8-12(20)9-19(14)15(21)22-16(3,4)5/h6-7,12,14,20H,2,8-9H2,1,3-5H3/b10-6+,13-7+/t12-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 315.36 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[(3E,5E)-3,6-difluorohepta-1,3,5-trien-2-yl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 138701537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).