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

C7H16Cl2N2 — CID 135393186

IUPAC(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCN1C[C@H]2CNC[C@@H]2C1.Cl.Cl
InChIInChI=1S/C7H14N2.2ClH/c1-9-4-6-2-8-3-7(6)5-9;;/h6-8H,2-5H2,1H3;2*1H/t6-,7-;;/m1../s1
InChIKeyNQSFFBGSZKBOTL-GPJOBVNKSA-N
MW199.12 g/mol
LogP0.61
Rot. Bonds

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

(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 135393186) has the molecular formula C7H16Cl2N2 and a molecular weight of 199.12 g/mol. Its IUPAC name is (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID135393186
Molecular FormulaC7H16Cl2N2
Molecular Weight199.12 g/mol
Exact Mass198.07
IUPAC Name(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCN1C[C@H]2CNC[C@@H]2C1.Cl.Cl
InChIInChI=1S/C7H14N2.2ClH/c1-9-4-6-2-8-3-7(6)5-9;;/h6-8H,2-5H2,1H3;2*1H/t6-,7-;;/m1../s1
InChIKeyNQSFFBGSZKBOTL-GPJOBVNKSA-N
XLogP0.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride (CID 135393186) is (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride is CN1C[C@H]2CNC[C@@H]2C1.Cl.Cl.
What is the InChIKey of (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is NQSFFBGSZKBOTL-GPJOBVNKSA-N. The full InChI is InChI=1S/C7H14N2.2ClH/c1-9-4-6-2-8-3-7(6)5-9;;/h6-8H,2-5H2,1H3;2*1H/t6-,7-;;/m1../s1.
What are the key properties of (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride?
(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 199.12 g/mol, XLogP of 0.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 135393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).