(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

C9H15NO3 — CID 139580320

IUPAC(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCC[C@@H](O)[C@H]2C1
InChIInChI=1S/C9H15NO3/c11-8-3-1-2-6-4-10(9(12)13)5-7(6)8/h6-8,11H,1-5H2,(H,12,13)/t6-,7+,8-/m1/s1
InChIKeyJOBNRXQDONRWPW-GJMOJQLCSA-N
MW185.22 g/mol
LogP0.76
Rot. Bonds

About (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid

(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (PubChem CID 139580320) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
PubChem CID139580320
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCC[C@@H](O)[C@H]2C1
InChIInChI=1S/C9H15NO3/c11-8-3-1-2-6-4-10(9(12)13)5-7(6)8/h6-8,11H,1-5H2,(H,12,13)/t6-,7+,8-/m1/s1
InChIKeyJOBNRXQDONRWPW-GJMOJQLCSA-N
XLogP0.76
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The IUPAC name of (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid (CID 139580320) is (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid.
What is the SMILES notation for (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The canonical SMILES for (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is O=C(O)N1C[C@H]2CCC[C@@H](O)[C@H]2C1.
What is the InChIKey of (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
The InChIKey is JOBNRXQDONRWPW-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H15NO3/c11-8-3-1-2-6-4-10(9(12)13)5-7(6)8/h6-8,11H,1-5H2,(H,12,13)/t6-,7+,8-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid?
(3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylic acid is sourced from PubChem (CID 139580320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).