(3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol

C9H16NO- — CID 59704502

IUPAC(3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol
SMILES[CH2-]N1C[C@H]2CCC[C@@H](O)[C@H]2C1
InChIInChI=1S/C9H16NO/c1-10-5-7-3-2-4-9(11)8(7)6-10/h7-9,11H,1-6H2/q-1/t7-,8+,9-/m1/s1
InChIKeyNUOJJOZXLVNRCJ-HRDYMLBCSA-N
MW154.23 g/mol
LogP0.87
Rot. Bonds

About (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol

(3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol (PubChem CID 59704502) has the molecular formula C9H16NO- and a molecular weight of 154.23 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol
PubChem CID59704502
Molecular FormulaC9H16NO-
Molecular Weight154.23 g/mol
Exact Mass154.12
IUPAC Name(3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol
SMILES[CH2-]N1C[C@H]2CCC[C@@H](O)[C@H]2C1
InChIInChI=1S/C9H16NO/c1-10-5-7-3-2-4-9(11)8(7)6-10/h7-9,11H,1-6H2/q-1/t7-,8+,9-/m1/s1
InChIKeyNUOJJOZXLVNRCJ-HRDYMLBCSA-N
XLogP0.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol with MolForge

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Related Compounds

Octahydro-1h-isoindol-4-ol
CID 18931574
7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 23205561
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 23205562
6-Methyl-4-perhydroisoindolol
CID 23205563
(3aR,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 54020061
(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 57288759
4-Methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57672102
(3aS,7aR)-4-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57979727
2-Phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
(3aR,7R)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 58905286
(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 59101628
(3aR,4S,7R)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 59101630

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol (CID 59704502) is (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol is [CH2-]N1C[C@H]2CCC[C@@H](O)[C@H]2C1.
What is the InChIKey of (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol?
The InChIKey is NUOJJOZXLVNRCJ-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H16NO/c1-10-5-7-3-2-4-9(11)8(7)6-10/h7-9,11H,1-6H2/q-1/t7-,8+,9-/m1/s1.
What are the key properties of (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol?
(3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol has a molecular weight of 154.23 g/mol, XLogP of 0.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-methanidyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-ol is sourced from PubChem (CID 59704502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).