2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid

C9H13NO3 — CID 11735546

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
SMILESO=C(O)C1NCC2C3CCC(O3)C12
InChIInChI=1S/C9H13NO3/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5/h4-8,10H,1-3H2,(H,11,12)
InChIKeyUTZOISYBEKQEKP-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.16
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid

2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid (PubChem CID 11735546) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
PubChem CID11735546
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
SMILESO=C(O)C1NCC2C3CCC(O3)C12
InChIInChI=1S/C9H13NO3/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5/h4-8,10H,1-3H2,(H,11,12)
InChIKeyUTZOISYBEKQEKP-UHFFFAOYSA-N
XLogP-0.16
TPSA58.56 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 ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3aR,4R,7S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 56927459
(3aS,4R,7S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 60015667
(1R,3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 60015720
(3aS,4R,7S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 60015733
2-Tert-butyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 69637500
(3aS,4S,7R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 90696006
(3aS,4S,7R,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 91467282
(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 166466340
(1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid;hydrochloride
CID 166466589
Rel-methyl (1S,3aR,4S,7R,7aS)-octahydro-1H-4,7-epoxyisoindole-1-carboxylate
CID 167424874
Rel-methyl (1S,3aR,4S,7R,7aS)-octahydro-1H-4,7-epoxyisoindole-1-carboxylate hydrochloride
CID 170902495
(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid
CID 172683277

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid (CID 11735546) is 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid is O=C(O)C1NCC2C3CCC(O3)C12.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
The InChIKey is UTZOISYBEKQEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c11-9(12)8-7-4(3-10-8)5-1-2-6(7)13-5/h4-8,10H,1-3H2,(H,11,12).
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid?
2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid is sourced from PubChem (CID 11735546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).