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

C13H26N2O — CID 144962852

IUPAC(3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane
SMILESCC.CC1(CN2C[C@H]3CNC[C@H]3C2)COC1
InChIInChI=1S/C11H20N2O.C2H6/c1-11(7-14-8-11)6-13-4-9-2-12-3-10(9)5-13;1-2/h9-10,12H,2-8H2,1H3;1-2H3/t9-,10+;
InChIKeyJXTRDFJLBVRFOR-JMVWIVNTSA-N
MW226.36 g/mol
LogP1.20
Rot. Bonds2

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

(3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane (PubChem CID 144962852) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane
PubChem CID144962852
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name(3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane
SMILESCC.CC1(CN2C[C@H]3CNC[C@H]3C2)COC1
InChIInChI=1S/C11H20N2O.C2H6/c1-11(7-14-8-11)6-13-4-9-2-12-3-10(9)5-13;1-2/h9-10,12H,2-8H2,1H3;1-2H3/t9-,10+;
InChIKeyJXTRDFJLBVRFOR-JMVWIVNTSA-N
XLogP1.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(Oxetan-3-yl)-octahydropyrrolo(3,4-c)pyrrole
CID 165734366
rac-{[(3aR,6aS)-hexahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl}dimethylamine
CID 137963733
N-(1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-ylmethyl)ethanamine
CID 19960981
N,N-Dimethyl-1-(tetrahydro-1H-furo[3,4-c]pyrrol-3a(3H)-yl)methanamine
CID 19960995
1-(1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl)-N-methylmethanamine
CID 19960998
2-(2-Methoxyethyl)octahydropyrrolo[3,4-c]pyrrole
CID 60916037
3a-(ethoxymethyl)-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 90992878
(3aS,6aR)-5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 108124510
(3aS,6aR)-5-tert-butyl-2-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118531446
(3aR,6aS)-2-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
CID 118533449
(3aR,6aS)-2-methyl-5-[(3-methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118535004
2-[(3-Methyloxetan-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
CID 123382959

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
The IUPAC name of (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane (CID 144962852) is (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane.
What is the SMILES notation for (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
The canonical SMILES for (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane is CC.CC1(CN2C[C@H]3CNC[C@H]3C2)COC1.
What is the InChIKey of (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
The InChIKey is JXTRDFJLBVRFOR-JMVWIVNTSA-N. The full InChI is InChI=1S/C11H20N2O.C2H6/c1-11(7-14-8-11)6-13-4-9-2-12-3-10(9)5-13;1-2/h9-10,12H,2-8H2,1H3;1-2H3/t9-,10+;.
What are the key properties of (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane?
(3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane has a molecular weight of 226.36 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3-methyloxetan-3-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;ethane is sourced from PubChem (CID 144962852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).