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

C11H22N2 — CID 124825494

IUPAC(3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCC(C)CCN1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C11H22N2/c1-9(2)3-5-13-6-4-10-7-12-8-11(10)13/h9-12H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyNGHIQYJXJVTYDP-MNOVXSKESA-N
MW182.31 g/mol
LogP1.33
Rot. Bonds3

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

(3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 124825494) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID124825494
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name(3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCC(C)CCN1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C11H22N2/c1-9(2)3-5-13-6-4-10-7-12-8-11(10)13/h9-12H,3-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyNGHIQYJXJVTYDP-MNOVXSKESA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aS)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole;hydrochloride
CID 130962018
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
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
bis(1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole);dihydrochloride
CID 154734095
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 (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 124825494) is (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is CC(C)CCN1CC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is NGHIQYJXJVTYDP-MNOVXSKESA-N. The full InChI is InChI=1S/C11H22N2/c1-9(2)3-5-13-6-4-10-7-12-8-11(10)13/h9-12H,3-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
(3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 182.31 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(3-methylbutyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 124825494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).