(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid

C11H15NO5 — CID 172683277

IUPAC(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C11H15NO5/c1-16-10(13)9-8-5(4-12(9)11(14)15)6-2-3-7(8)17-6/h5-9H,2-4H2,1H3,(H,14,15)/t5-,6+,7-,8-,9+/m1/s1
InChIKeyARQZBWMHQHTTCW-WUNNTHRKSA-N
MW241.24 g/mol
LogP0.32
Rot. Bonds1

About (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid

(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid (PubChem CID 172683277) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid
PubChem CID172683277
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)O)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C11H15NO5/c1-16-10(13)9-8-5(4-12(9)11(14)15)6-2-3-7(8)17-6/h5-9H,2-4H2,1H3,(H,14,15)/t5-,6+,7-,8-,9+/m1/s1
InChIKeyARQZBWMHQHTTCW-WUNNTHRKSA-N
XLogP0.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 11735546
(1S,3aR,4R,7S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylic acid
CID 56927459
(3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 58262788
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 58262850
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid?
The IUPAC name of (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid (CID 172683277) is (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid.
What is the SMILES notation for (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid?
The canonical SMILES for (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)O)[C@@H]1CC[C@H]2O1.
What is the InChIKey of (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid?
The InChIKey is ARQZBWMHQHTTCW-WUNNTHRKSA-N. The full InChI is InChI=1S/C11H15NO5/c1-16-10(13)9-8-5(4-12(9)11(14)15)6-2-3-7(8)17-6/h5-9H,2-4H2,1H3,(H,14,15)/t5-,6+,7-,8-,9+/m1/s1.
What are the key properties of (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid?
(1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4S,7R,7aS)-1-methoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboxylic acid is sourced from PubChem (CID 172683277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).