1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone

C11H20N2O2 — CID 61277574

IUPAC1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C11H20N2O2/c1-15-7-11(14)13-5-8-2-3-10(12)4-9(8)6-13/h8-10H,2-7,12H2,1H3/t8-,9+,10?/m1/s1
InChIKeyMAQJHQPRQCVAOH-ZDGBYWQASA-N
MW212.29 g/mol
LogP0.22
Rot. Bonds2

About 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone

1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone (PubChem CID 61277574) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
PubChem CID61277574
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C11H20N2O2/c1-15-7-11(14)13-5-8-2-3-10(12)4-9(8)6-13/h8-10H,2-7,12H2,1H3/t8-,9+,10?/m1/s1
InChIKeyMAQJHQPRQCVAOH-ZDGBYWQASA-N
XLogP0.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone with MolForge

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Related Compounds

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 130657748
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
CID 43596073
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one
CID 55091550
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
CID 43596223
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]decan-1-one
CID 65428472
tert-butyl 5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 83487964
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477117
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(tetrazol-1-yl)ethanone
CID 43596168
(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 55014026
(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(4,6-dihydroxy-2-methoxy-3-methylcyclohexyl)methanone
CID 176727093
4-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91916509
1-(3-amino-4-ethylpiperidin-1-yl)-2-methoxyethanone
CID 165440680

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone (CID 61277574) is 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The InChIKey is MAQJHQPRQCVAOH-ZDGBYWQASA-N. The full InChI is InChI=1S/C11H20N2O2/c1-15-7-11(14)13-5-8-2-3-10(12)4-9(8)6-13/h8-10H,2-7,12H2,1H3/t8-,9+,10?/m1/s1.
What are the key properties of 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone has a molecular weight of 212.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 61277574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).