[(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate

C9H15NO3 — CID 70492279

IUPAC[(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1NC[C@H]2CCCCC21
InChIInChI=1S/C9H15NO3/c11-9(12)13-8-7-4-2-1-3-6(7)5-10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7?,8-/m1/s1
InChIKeyPJZDSDFCSYSWHI-OECOWPMFSA-N
MW185.22 g/mol
LogP1.42
Rot. Bonds1

About [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate

[(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate (PubChem CID 70492279) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate
PubChem CID70492279
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name[(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate
SMILESO=C(O)O[C@H]1NC[C@H]2CCCCC21
InChIInChI=1S/C9H15NO3/c11-9(12)13-8-7-4-2-1-3-6(7)5-10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7?,8-/m1/s1
InChIKeyPJZDSDFCSYSWHI-OECOWPMFSA-N
XLogP1.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate?
The IUPAC name of [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate (CID 70492279) is [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate.
What is the SMILES notation for [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate?
The canonical SMILES for [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate is O=C(O)O[C@H]1NC[C@H]2CCCCC21.
What is the InChIKey of [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate?
The InChIKey is PJZDSDFCSYSWHI-OECOWPMFSA-N. The full InChI is InChI=1S/C9H15NO3/c11-9(12)13-8-7-4-2-1-3-6(7)5-10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7?,8-/m1/s1.
What are the key properties of [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate?
[(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate has a molecular weight of 185.22 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl] hydrogen carbonate is sourced from PubChem (CID 70492279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).