(3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

C15H19FN2 — CID 164642120

IUPAC(3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFc1ccc(/C=C/CN2CC[C@@H]3CNC[C@@H]32)cc1
InChIInChI=1S/C15H19FN2/c16-14-5-3-12(4-6-14)2-1-8-18-9-7-13-10-17-11-15(13)18/h1-6,13,15,17H,7-11H2/b2-1+/t13-,15+/m1/s1
InChIKeyNMHATHVAKFFBNG-IDUPTQOLSA-N
MW246.33 g/mol
LogP2.13
Rot. Bonds3

About (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole

(3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 164642120) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID164642120
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name(3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESFc1ccc(/C=C/CN2CC[C@@H]3CNC[C@@H]32)cc1
InChIInChI=1S/C15H19FN2/c16-14-5-3-12(4-6-14)2-1-8-18-9-7-13-10-17-11-15(13)18/h1-6,13,15,17H,7-11H2/b2-1+/t13-,15+/m1/s1
InChIKeyNMHATHVAKFFBNG-IDUPTQOLSA-N
XLogP2.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole (CID 164642120) is (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is Fc1ccc(/C=C/CN2CC[C@@H]3CNC[C@@H]32)cc1.
What is the InChIKey of (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is NMHATHVAKFFBNG-IDUPTQOLSA-N. The full InChI is InChI=1S/C15H19FN2/c16-14-5-3-12(4-6-14)2-1-8-18-9-7-13-10-17-11-15(13)18/h1-6,13,15,17H,7-11H2/b2-1+/t13-,15+/m1/s1.
What are the key properties of (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 246.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 164642120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).