tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate

C17H24FNO3 — CID 167026323

IUPACtert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CC[C@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO3/c1-6-13(18)8-7-12(2)15-10-9-14(11-20)19(15)16(21)22-17(3,4)5/h6-8,11,14-15H,2,9-10H2,1,3-5H3/b8-7-,13-6+/t14-,15+/m1/s1
InChIKeySMQVSLOSJPBAPY-LSEZHIFWSA-N
MW309.38 g/mol
LogP3.94
Rot. Bonds4

About tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate (PubChem CID 167026323) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate
PubChem CID167026323
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Nametert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CC[C@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24FNO3/c1-6-13(18)8-7-12(2)15-10-9-14(11-20)19(15)16(21)22-17(3,4)5/h6-8,11,14-15H,2,9-10H2,1,3-5H3/b8-7-,13-6+/t14-,15+/m1/s1
InChIKeySMQVSLOSJPBAPY-LSEZHIFWSA-N
XLogP3.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate (CID 167026323) is tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate is C=C(/C=C\C(F)=C/C)[C@@H]1CC[C@H](C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate?
The InChIKey is SMQVSLOSJPBAPY-LSEZHIFWSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-6-13(18)8-7-12(2)15-10-9-14(11-20)19(15)16(21)22-17(3,4)5/h6-8,11,14-15H,2,9-10H2,1,3-5H3/b8-7-,13-6+/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate has a molecular weight of 309.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167026323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).