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

C11H16Cl2N2S — CID 120846052

IUPAC(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Clc1sccc1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H15ClN2S.ClH/c12-11-8(1-2-15-11)5-14-6-9-3-13-4-10(9)7-14;/h1-2,9-10,13H,3-7H2;1H/t9-,10+;
InChIKeyCVZVKCBPQPAZHP-JMVWIVNTSA-N
MW279.24 g/mol
LogP2.47
Rot. Bonds2

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

(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120846052) has the molecular formula C11H16Cl2N2S and a molecular weight of 279.24 g/mol. Its IUPAC name is (3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120846052
Molecular FormulaC11H16Cl2N2S
Molecular Weight279.24 g/mol
Exact Mass278.04
IUPAC Name(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESCl.Clc1sccc1CN1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C11H15ClN2S.ClH/c12-11-8(1-2-15-11)5-14-6-9-3-13-4-10(9)7-14;/h1-2,9-10,13H,3-7H2;1H/t9-,10+;
InChIKeyCVZVKCBPQPAZHP-JMVWIVNTSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[(2,4-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
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CID 60972638
5-[(2,6-dichloro-3-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 106994934
(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042182
3-[(2-chlorothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841988
(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
(3aR,6aS)-5-[(2,4,5-trimethylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660971
(3aR,6aS)-5-[[2-(trifluoromethoxy)phenyl]methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120661033
(3R)-1-[(2-chlorothiophen-3-yl)methyl]piperidin-3-amine;hydrochloride
CID 120845906
8-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloroquinoline;hydrochloride
CID 120661005
(2R)-1-[(2-chlorothiophen-3-yl)methyl]-2-methylpiperazine;hydrochloride
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(3aR,6aS)-5-[(4-methylsulfanylphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660835

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120846052) is (3aR,6aS)-5-[(2-chlorothiophen-3-yl)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-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Cl.Clc1sccc1CN1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is CVZVKCBPQPAZHP-JMVWIVNTSA-N. The full InChI is InChI=1S/C11H15ClN2S.ClH/c12-11-8(1-2-15-11)5-14-6-9-3-13-4-10(9)7-14;/h1-2,9-10,13H,3-7H2;1H/t9-,10+;.
What are the key properties of (3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 279.24 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(2-chlorothiophen-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120846052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).