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

C14H19FN2 — CID 169123401

IUPAC(3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC[C@@H]1NC[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C14H19FN2/c1-10-14-9-17(8-12(14)6-16-10)7-11-2-4-13(15)5-3-11/h2-5,10,12,14,16H,6-9H2,1H3/t10-,12-,14-/m0/s1
InChIKeyIGPZFKMEANNTTO-JKOKRWQUSA-N
MW234.32 g/mol
LogP1.87
Rot. Bonds2

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

(3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 169123401) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID169123401
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name(3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESC[C@@H]1NC[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21
InChIInChI=1S/C14H19FN2/c1-10-14-9-17(8-12(14)6-16-10)7-11-2-4-13(15)5-3-11/h2-5,10,12,14,16H,6-9H2,1H3/t10-,12-,14-/m0/s1
InChIKeyIGPZFKMEANNTTO-JKOKRWQUSA-N
XLogP1.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 169123401) is (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is C[C@@H]1NC[C@H]2CN(Cc3ccc(F)cc3)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is IGPZFKMEANNTTO-JKOKRWQUSA-N. The full InChI is InChI=1S/C14H19FN2/c1-10-14-9-17(8-12(14)6-16-10)7-11-2-4-13(15)5-3-11/h2-5,10,12,14,16H,6-9H2,1H3/t10-,12-,14-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 234.32 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-[(4-fluorophenyl)methyl]-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 169123401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).