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

C11H19NO2 — CID 130657748

IUPAC1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C11H19NO2/c1-14-8-11(13)12-6-9-4-2-3-5-10(9)7-12/h9-10H,2-8H2,1H3/t9-,10+
InChIKeyGUNGJZLZHKITHA-AOOOYVTPSA-N
MW197.28 g/mol
LogP1.28
Rot. Bonds2

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

1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone (PubChem CID 130657748) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
PubChem CID130657748
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C11H19NO2/c1-14-8-11(13)12-6-9-4-2-3-5-10(9)7-12/h9-10H,2-8H2,1H3/t9-,10+
InChIKeyGUNGJZLZHKITHA-AOOOYVTPSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone (CID 130657748) is 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone is COCC(=O)N1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
The InChIKey is GUNGJZLZHKITHA-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H19NO2/c1-14-8-11(13)12-6-9-4-2-3-5-10(9)7-12/h9-10H,2-8H2,1H3/t9-,10+.
What are the key properties of 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone?
1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone has a molecular weight of 197.28 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone is sourced from PubChem (CID 130657748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).