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

C9H13NO3 — CID 124707465

IUPAC(1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid
SMILESO=C1CC[C@@H]2CN[C@@H](C(=O)O)[C@H]2C1
InChIInChI=1S/C9H13NO3/c11-6-2-1-5-4-10-8(9(12)13)7(5)3-6/h5,7-8,10H,1-4H2,(H,12,13)/t5-,7+,8-/m1/s1
InChIKeyUGBKKCGVMTVFMD-MHSYXAOVSA-N
MW183.21 g/mol
LogP0.03
Rot. Bonds1

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

(1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid (PubChem CID 124707465) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid
PubChem CID124707465
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid
SMILESO=C1CC[C@@H]2CN[C@@H](C(=O)O)[C@H]2C1
InChIInChI=1S/C9H13NO3/c11-6-2-1-5-4-10-8(9(12)13)7(5)3-6/h5,7-8,10H,1-4H2,(H,12,13)/t5-,7+,8-/m1/s1
InChIKeyUGBKKCGVMTVFMD-MHSYXAOVSA-N
XLogP0.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-3-(4-oxocyclohexyl)pyrrolidine-2-carboxylic acid
CID 130409934
(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
CID 45082692
(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 13232017
2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[c]pyrrole-3-carboxylic acid
CID 163706670
(1S,2R,5R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 12851885
(1S,2R,5S)-7-oxo-3-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 124707464
3-oxocyclopentane-1-carboxylic acid
CID 175785263
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrole-4-carboxylic acid
CID 67231854
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3,5-dicarboxylic acid
CID 75089596
3-cycloheptyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359954
2-methyl-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-3-carboxylic acid
CID 20759050
(3R,3aS,6S,6aS)-6-fluoro-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 99943340

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid?
The IUPAC name of (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid (CID 124707465) is (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid.
What is the SMILES notation for (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid?
The canonical SMILES for (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid is O=C1CC[C@@H]2CN[C@@H](C(=O)O)[C@H]2C1.
What is the InChIKey of (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid?
The InChIKey is UGBKKCGVMTVFMD-MHSYXAOVSA-N. The full InChI is InChI=1S/C9H13NO3/c11-6-2-1-5-4-10-8(9(12)13)7(5)3-6/h5,7-8,10H,1-4H2,(H,12,13)/t5-,7+,8-/m1/s1.
What are the key properties of (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid?
(1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aS)-6-oxo-1,2,3,3a,4,5,7,7a-octahydroisoindole-1-carboxylic acid is sourced from PubChem (CID 124707465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).