4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C12H22N2 — CID 146675751

IUPAC4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESC1CC2CNCC2C(N2CCCC2)C1
InChIInChI=1S/C12H22N2/c1-2-7-14(6-1)12-5-3-4-10-8-13-9-11(10)12/h10-13H,1-9H2
InChIKeyYREKLBLLFZUGDS-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.47
Rot. Bonds1

About 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 146675751) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID146675751
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESC1CC2CNCC2C(N2CCCC2)C1
InChIInChI=1S/C12H22N2/c1-2-7-14(6-1)12-5-3-4-10-8-13-9-11(10)12/h10-13H,1-9H2
InChIKeyYREKLBLLFZUGDS-UHFFFAOYSA-N
XLogP1.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-pyrrolidin-3-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 82856132
1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)pyrrolidin-3-ol
CID 126845063
(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 72942391
(3aR,4S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 130759633
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;hydrochloride
CID 67080793
(1R,2S,5R,9R)-2-pyrrolidin-1-ylbicyclo[3.3.1]nonan-9-ol
CID 13378917
1,2,3,5,6,6a,7,8,9,10,10a,10b-dodecahydropyrrolo[2,1-a]isoquinoline
CID 56997162
(4aR,5S,8aR)-5-pyrrolidin-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;(4aS,5R,8aS)-5-pyrrolidin-1-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 160750603
(3aR,4R,7aR)-N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-amine
CID 129406942
(3S,4R)-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 95118007
(3aR)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-1H-pentaleno[1,2-c]pyrrole
CID 170152236
(2-pyrrolidin-1-yl-9-bicyclo[3.3.1]nonanyl) acetate
CID 573682

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 146675751) is 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is C1CC2CNCC2C(N2CCCC2)C1.
What is the InChIKey of 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is YREKLBLLFZUGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-2-7-14(6-1)12-5-3-4-10-8-13-9-11(10)12/h10-13H,1-9H2.
What are the key properties of 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 194.32 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 146675751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).