(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C14H19FN2 — CID 169122987

IUPAC(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C14H19FN2/c1-16-7-12-9-17(10-13(12)8-16)6-11-2-4-14(15)5-3-11/h2-5,12-13H,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyNAAQDRBINVZLFY-STQMWFEESA-N
MW234.32 g/mol
LogP1.82
Rot. Bonds2

About (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 169122987) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID169122987
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C14H19FN2/c1-16-7-12-9-17(10-13(12)8-16)6-11-2-4-14(15)5-3-11/h2-5,12-13H,6-10H2,1H3/t12-,13-/m0/s1
InChIKeyNAAQDRBINVZLFY-STQMWFEESA-N
XLogP1.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
3-[(4-fluorophenyl)methyl]-6-(2-methylpropyl)-3-azabicyclo[3.1.0]hexane
CID 177148488
1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575513
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 170208688
4-cyclohexyl-1-[(4-fluorophenyl)methyl]piperidine
CID 174420466
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149
7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 53414690
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150
(3R)-N-ethyl-1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine
CID 59641914
3-ethyl-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 81457034

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 169122987) is (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@H]2CN(Cc3ccc(F)cc3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is NAAQDRBINVZLFY-STQMWFEESA-N. The full InChI is InChI=1S/C14H19FN2/c1-16-7-12-9-17(10-13(12)8-16)6-11-2-4-14(15)5-3-11/h2-5,12-13H,6-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 234.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(4-fluorophenyl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 169122987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).