(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine

C13H20FNO — CID 167026339

IUPAC(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CC[C@H](COC)N1
InChIInChI=1S/C13H20FNO/c1-4-11(14)6-5-10(2)13-8-7-12(15-13)9-16-3/h4-6,12-13,15H,2,7-9H2,1,3H3/b6-5-,11-4+/t12-,13+/m1/s1
InChIKeyXLHHHPWMAKSSTL-LUJMXRORSA-N
MW225.31 g/mol
LogP2.74
Rot. Bonds5

About (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine

(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine (PubChem CID 167026339) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine
PubChem CID167026339
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CC[C@H](COC)N1
InChIInChI=1S/C13H20FNO/c1-4-11(14)6-5-10(2)13-8-7-12(15-13)9-16-3/h4-6,12-13,15H,2,7-9H2,1,3H3/b6-5-,11-4+/t12-,13+/m1/s1
InChIKeyXLHHHPWMAKSSTL-LUJMXRORSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine (CID 167026339) is (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine is C=C(/C=C\C(F)=C/C)[C@@H]1CC[C@H](COC)N1.
What is the InChIKey of (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine?
The InChIKey is XLHHHPWMAKSSTL-LUJMXRORSA-N. The full InChI is InChI=1S/C13H20FNO/c1-4-11(14)6-5-10(2)13-8-7-12(15-13)9-16-3/h4-6,12-13,15H,2,7-9H2,1,3H3/b6-5-,11-4+/t12-,13+/m1/s1.
What are the key properties of (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine?
(2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine has a molecular weight of 225.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 167026339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).