(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C11H22N2O3S — CID 55014026

IUPAC(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOCCS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C11H22N2O3S/c1-16-4-5-17(14,15)13-7-9-2-3-11(12)6-10(9)8-13/h9-11H,2-8,12H2,1H3/t9-,10+,11?/m1/s1
InChIKeyBEDLPRNTMHFMCW-JKIOLJMWSA-N
MW262.37 g/mol
LogP0.02
Rot. Bonds4

About (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 55014026) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID55014026
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOCCS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C11H22N2O3S/c1-16-4-5-17(14,15)13-7-9-2-3-11(12)6-10(9)8-13/h9-11H,2-8,12H2,1H3/t9-,10+,11?/m1/s1
InChIKeyBEDLPRNTMHFMCW-JKIOLJMWSA-N
XLogP0.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 55014026) is (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is COCCS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is BEDLPRNTMHFMCW-JKIOLJMWSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-16-4-5-17(14,15)13-7-9-2-3-11(12)6-10(9)8-13/h9-11H,2-8,12H2,1H3/t9-,10+,11?/m1/s1.
What are the key properties of (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 262.37 g/mol, XLogP of 0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 55014026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).