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

C16H25ClN2 — CID 120660971

IUPAC(3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cc(C)c(CN2C[C@H]3CNC[C@H]3C2)cc1C.Cl
InChIInChI=1S/C16H24N2.ClH/c1-11-4-13(3)14(5-12(11)2)8-18-9-15-6-17-7-16(15)10-18;/h4-5,15-17H,6-10H2,1-3H3;1H/t15-,16+;
InChIKeyYPOSITNQFMFUOU-FAESNJTISA-N
MW280.84 g/mol
LogP2.68
Rot. Bonds2

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

(3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660971) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660971
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name(3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCc1cc(C)c(CN2C[C@H]3CNC[C@H]3C2)cc1C.Cl
InChIInChI=1S/C16H24N2.ClH/c1-11-4-13(3)14(5-12(11)2)8-18-9-15-6-17-7-16(15)10-18;/h4-5,15-17H,6-10H2,1-3H3;1H/t15-,16+;
InChIKeyYPOSITNQFMFUOU-FAESNJTISA-N
XLogP2.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,6aS)-5-[(2,4,5-trimethylphenyl)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-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660971) is (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cc1cc(C)c(CN2C[C@H]3CNC[C@H]3C2)cc1C.Cl.
What is the InChIKey of (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is YPOSITNQFMFUOU-FAESNJTISA-N. The full InChI is InChI=1S/C16H24N2.ClH/c1-11-4-13(3)14(5-12(11)2)8-18-9-15-6-17-7-16(15)10-18;/h4-5,15-17H,6-10H2,1-3H3;1H/t15-,16+;.
What are the key properties of (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 280.84 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).