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

C12H17ClFN3 — CID 120660916

IUPAC(3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Fc1cncc(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C12H16FN3.ClH/c13-12-1-9(2-14-5-12)6-16-7-10-3-15-4-11(10)8-16;/h1-2,5,10-11,15H,3-4,6-8H2;1H/t10-,11+;
InChIKeySZJPJKVNZFGSEE-NJJJQDLFSA-N
MW257.74 g/mol
LogP1.29
Rot. Bonds2

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

(3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660916) has the molecular formula C12H17ClFN3 and a molecular weight of 257.74 g/mol. Its IUPAC name is (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660916
Molecular FormulaC12H17ClFN3
Molecular Weight257.74 g/mol
Exact Mass257.11
IUPAC Name(3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Fc1cncc(CN2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C12H16FN3.ClH/c13-12-1-9(2-14-5-12)6-16-7-10-3-15-4-11(10)8-16;/h1-2,5,10-11,15H,3-4,6-8H2;1H/t10-,11+;
InChIKeySZJPJKVNZFGSEE-NJJJQDLFSA-N
XLogP1.29
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660916) is (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.Fc1cncc(CN2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is SZJPJKVNZFGSEE-NJJJQDLFSA-N. The full InChI is InChI=1S/C12H16FN3.ClH/c13-12-1-9(2-14-5-12)6-16-7-10-3-15-4-11(10)8-16;/h1-2,5,10-11,15H,3-4,6-8H2;1H/t10-,11+;.
What are the key properties of (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 257.74 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(5-fluoro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).