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

C13H16Cl2N2 — CID 114042182

IUPAC(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1cccc(Cl)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16Cl2N2/c14-12-2-1-3-13(15)11(12)8-17-6-9-4-16-5-10(9)7-17/h1-3,9-10,16H,4-8H2/t9-,10+
InChIKeyJQRHYKVKCHQWOO-AOOOYVTPSA-N
MW271.19 g/mol
LogP2.64
Rot. Bonds2

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

(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042182) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042182
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESClc1cccc(Cl)c1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C13H16Cl2N2/c14-12-2-1-3-13(15)11(12)8-17-6-9-4-16-5-10(9)7-17/h1-3,9-10,16H,4-8H2/t9-,10+
InChIKeyJQRHYKVKCHQWOO-AOOOYVTPSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 115884014
(3aS,6aR)-5-[(2-bromo-6-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120846044
1-(azetidin-3-yl)-4-[(2,6-dichlorophenyl)methyl]piperazine
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CID 113346114
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60917507
(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120846052
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
3-[(2,6-dichlorophenyl)methyl]azetidine
CID 16780191
5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106994934
5-(thiophen-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60972638
(3aS,6aR)-5-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 96640188

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042182) is (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Clc1cccc(Cl)c1CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is JQRHYKVKCHQWOO-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16Cl2N2/c14-12-2-1-3-13(15)11(12)8-17-6-9-4-16-5-10(9)7-17/h1-3,9-10,16H,4-8H2/t9-,10+.
What are the key properties of (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 271.19 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).