(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride

C11H23ClN2 — CID 130962018

IUPAC(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride
SMILESCC(C)CCN1CC[C@H]2CNC[C@H]21.Cl
InChIInChI=1S/C11H22N2.ClH/c1-9(2)3-5-13-6-4-10-7-12-8-11(10)13;/h9-12H,3-8H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyGGOCDVMOIBRASV-VZXYPILPSA-N
MW218.77 g/mol
LogP1.75
Rot. Bonds3

About (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride

(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride (PubChem CID 130962018) has the molecular formula C11H23ClN2 and a molecular weight of 218.77 g/mol. Its IUPAC name is (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride
PubChem CID130962018
Molecular FormulaC11H23ClN2
Molecular Weight218.77 g/mol
Exact Mass218.15
IUPAC Name(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride
SMILESCC(C)CCN1CC[C@H]2CNC[C@H]21.Cl
InChIInChI=1S/C11H22N2.ClH/c1-9(2)3-5-13-6-4-10-7-12-8-11(10)13;/h9-12H,3-8H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeyGGOCDVMOIBRASV-VZXYPILPSA-N
XLogP1.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride with MolForge

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Related Compounds

(3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 124825494
2-cyclopropyl-1-(3-methylbutyl)piperazine
CID 64833359
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propan-2-amine;hydrochloride
CID 131160056
2-cyclopropyl-1-(4-methylpentyl)piperazine
CID 83169348
(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 131021403
bis(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole);dihydrochloride
CID 154734095
1-(2-propan-2-yloxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681888
(3aR,6aR)-1-(2,2-dimethylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
CID 131141034
1-(2-methoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681300
7-methyl-1-(3-methylbutyl)-1,4-diazepane
CID 64870978
2-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 122558292
2-cyclopropyl-5,5-diethyl-1-(3-methylbutyl)piperazine
CID 64861980

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride?
The IUPAC name of (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride (CID 130962018) is (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride.
What is the SMILES notation for (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride?
The canonical SMILES for (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride is CC(C)CCN1CC[C@H]2CNC[C@H]21.Cl.
What is the InChIKey of (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride?
The InChIKey is GGOCDVMOIBRASV-VZXYPILPSA-N. The full InChI is InChI=1S/C11H22N2.ClH/c1-9(2)3-5-13-6-4-10-7-12-8-11(10)13;/h9-12H,3-8H2,1-2H3;1H/t10-,11+;/m0./s1.
What are the key properties of (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride?
(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride has a molecular weight of 218.77 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride is sourced from PubChem (CID 130962018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).