(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole

C14H18FN — CID 167026383

IUPAC(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CCC(C2CC2)=N1
InChIInChI=1S/C14H18FN/c1-3-12(15)7-4-10(2)13-8-9-14(16-13)11-5-6-11/h3-4,7,11,13H,2,5-6,8-9H2,1H3/b7-4-,12-3+/t13-/m0/s1
InChIKeyUMIRXZNYTZRCCJ-GMLPYRPUSA-N
MW219.30 g/mol
LogP3.99
Rot. Bonds4

About (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole

(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole (PubChem CID 167026383) has the molecular formula C14H18FN and a molecular weight of 219.30 g/mol. Its IUPAC name is (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole
PubChem CID167026383
Molecular FormulaC14H18FN
Molecular Weight219.30 g/mol
Exact Mass219.14
IUPAC Name(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CCC(C2CC2)=N1
InChIInChI=1S/C14H18FN/c1-3-12(15)7-4-10(2)13-8-9-14(16-13)11-5-6-11/h3-4,7,11,13H,2,5-6,8-9H2,1H3/b7-4-,12-3+/t13-/m0/s1
InChIKeyUMIRXZNYTZRCCJ-GMLPYRPUSA-N
XLogP3.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole (CID 167026383) is (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole is C=C(/C=C\C(F)=C/C)[C@@H]1CCC(C2CC2)=N1.
What is the InChIKey of (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole?
The InChIKey is UMIRXZNYTZRCCJ-GMLPYRPUSA-N. The full InChI is InChI=1S/C14H18FN/c1-3-12(15)7-4-10(2)13-8-9-14(16-13)11-5-6-11/h3-4,7,11,13H,2,5-6,8-9H2,1H3/b7-4-,12-3+/t13-/m0/s1.
What are the key properties of (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole?
(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole has a molecular weight of 219.30 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 167026383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).