(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C13H16F2N2 — CID 114042242

IUPAC(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cc(F)cc(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H16F2N2/c14-12-1-9(2-13(15)3-12)6-17-7-10-4-16-5-11(10)8-17/h1-3,10-11,16H,4-8H2/t10-,11+
InChIKeyZBNHXHXIWGVNQR-PHIMTYICSA-N
MW238.28 g/mol
LogP1.62
Rot. Bonds2

About (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042242) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042242
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESFc1cc(F)cc(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C13H16F2N2/c14-12-1-9(2-13(15)3-12)6-17-7-10-4-16-5-11(10)8-17/h1-3,10-11,16H,4-8H2/t10-,11+
InChIKeyZBNHXHXIWGVNQR-PHIMTYICSA-N
XLogP1.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042242) is (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Fc1cc(F)cc(CN2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is ZBNHXHXIWGVNQR-PHIMTYICSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-12-1-9(2-13(15)3-12)6-17-7-10-4-16-5-11(10)8-17/h1-3,10-11,16H,4-8H2/t10-,11+.
What are the key properties of (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 238.28 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3,5-difluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).