2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol

C14H22FNO — CID 138494336

IUPAC2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol
SMILESC=C(F)/C=C\C=C(/C)[C@@H]1CC[C@H](C(C)(C)O)N1
InChIInChI=1S/C14H22FNO/c1-10(6-5-7-11(2)15)12-8-9-13(16-12)14(3,4)17/h5-7,12-13,16-17H,2,8-9H2,1,3-4H3/b7-5-,10-6+/t12-,13+/m0/s1
InChIKeyPPNYWMGVORIHAJ-PSZDNWLRSA-N
MW239.33 g/mol
LogP2.86
Rot. Bonds4

About 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol

2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 138494336) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol
PubChem CID138494336
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol
SMILESC=C(F)/C=C\C=C(/C)[C@@H]1CC[C@H](C(C)(C)O)N1
InChIInChI=1S/C14H22FNO/c1-10(6-5-7-11(2)15)12-8-9-13(16-12)14(3,4)17/h5-7,12-13,16-17H,2,8-9H2,1,3-4H3/b7-5-,10-6+/t12-,13+/m0/s1
InChIKeyPPNYWMGVORIHAJ-PSZDNWLRSA-N
XLogP2.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
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 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol (CID 138494336) is 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol is C=C(F)/C=C\C=C(/C)[C@@H]1CC[C@H](C(C)(C)O)N1.
What is the InChIKey of 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol?
The InChIKey is PPNYWMGVORIHAJ-PSZDNWLRSA-N. The full InChI is InChI=1S/C14H22FNO/c1-10(6-5-7-11(2)15)12-8-9-13(16-12)14(3,4)17/h5-7,12-13,16-17H,2,8-9H2,1,3-4H3/b7-5-,10-6+/t12-,13+/m0/s1.
What are the key properties of 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol?
2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 239.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-2-yl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 138494336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).