methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride

C10H16ClNO3 — CID 170902495

IUPACmethyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1.Cl
InChIInChI=1S/C10H15NO3.ClH/c1-13-10(12)9-8-5(4-11-9)6-2-3-7(8)14-6;/h5-9,11H,2-4H2,1H3;1H/t5-,6+,7-,8-,9+;/m1./s1
InChIKeyGJGXQUMCOFXFSZ-CXZWTDGCSA-N
MW233.69 g/mol
LogP0.35
Rot. Bonds1

About methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride

methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride (PubChem CID 170902495) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride
PubChem CID170902495
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Namemethyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1.Cl
InChIInChI=1S/C10H15NO3.ClH/c1-13-10(12)9-8-5(4-11-9)6-2-3-7(8)14-6;/h5-9,11H,2-4H2,1H3;1H/t5-,6+,7-,8-,9+;/m1./s1
InChIKeyGJGXQUMCOFXFSZ-CXZWTDGCSA-N
XLogP0.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride?
The IUPAC name of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride (CID 170902495) is methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride?
The canonical SMILES for methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride is COC(=O)[C@H]1NC[C@H]2[C@@H]1[C@H]1CC[C@@H]2O1.Cl.
What is the InChIKey of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride?
The InChIKey is GJGXQUMCOFXFSZ-CXZWTDGCSA-N. The full InChI is InChI=1S/C10H15NO3.ClH/c1-13-10(12)9-8-5(4-11-9)6-2-3-7(8)14-6;/h5-9,11H,2-4H2,1H3;1H/t5-,6+,7-,8-,9+;/m1./s1.
What are the key properties of methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride?
methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride has a molecular weight of 233.69 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,4S,7R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-4,7-epoxyisoindole-1-carboxylate;hydrochloride is sourced from PubChem (CID 170902495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).