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

C15H22Cl2N2O2 — CID 120661038

IUPAC(3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc(CN2C[C@H]3CNC[C@H]3C2)c(Cl)c1OC.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-19-13-4-3-10(14(16)15(13)20-2)7-18-8-11-5-17-6-12(11)9-18;/h3-4,11-12,17H,5-9H2,1-2H3;1H/t11-,12+;
InChIKeyQDFJRKYPAIVFCV-IWKKHLOMSA-N
MW333.26 g/mol
LogP2.43
Rot. Bonds4

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

(3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120661038) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120661038
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC Name(3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCOc1ccc(CN2C[C@H]3CNC[C@H]3C2)c(Cl)c1OC.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-19-13-4-3-10(14(16)15(13)20-2)7-18-8-11-5-17-6-12(11)9-18;/h3-4,11-12,17H,5-9H2,1-2H3;1H/t11-,12+;
InChIKeyQDFJRKYPAIVFCV-IWKKHLOMSA-N
XLogP2.43
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)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 (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120661038) is (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is COc1ccc(CN2C[C@H]3CNC[C@H]3C2)c(Cl)c1OC.Cl.
What is the InChIKey of (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is QDFJRKYPAIVFCV-IWKKHLOMSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-19-13-4-3-10(14(16)15(13)20-2)7-18-8-11-5-17-6-12(11)9-18;/h3-4,11-12,17H,5-9H2,1-2H3;1H/t11-,12+;.
What are the key properties of (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120661038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).