(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid

C9H15NO2 — CID 45082692

IUPAC(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H15NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/m1/s1
InChIKeyWSMBEQKQQASPPL-GJMOJQLCSA-N
MW169.22 g/mol
LogP0.85
Rot. Bonds1

About (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid

(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid (PubChem CID 45082692) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
PubChem CID45082692
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
SMILESO=C(O)[C@@H]1NC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C9H15NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/m1/s1
InChIKeyWSMBEQKQQASPPL-GJMOJQLCSA-N
XLogP0.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid with MolForge

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Related Compounds

2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[c]pyrrole-3-carboxylic acid
CID 163706670
(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 13232017
3-cycloheptylpyrrolidine-2-carboxylic acid
CID 79337893
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)cyclohexane-1-carboxylic acid
CID 102893202
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 12851885
N-cyclohexyl-N-(2-hydroxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891722
2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopentyl)amino]acetic acid
CID 102892216
methyl (3R,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 97358975
(1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid
CID 124707465
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 102892250
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carboxylic acid
CID 67231854
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid?
The IUPAC name of (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid (CID 45082692) is (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid?
The canonical SMILES for (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid is O=C(O)[C@@H]1NC[C@H]2CCCC[C@@H]21.
What is the InChIKey of (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid?
The InChIKey is WSMBEQKQQASPPL-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H15NO2/c11-9(12)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,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid?
(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid is sourced from PubChem (CID 45082692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).