methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate

C10H15NO2 — CID 68996261

IUPACmethyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1NCC2CC=CCC21
InChIInChI=1S/C10H15NO2/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9/h2-3,7-9,11H,4-6H2,1H3
InChIKeyDTMPYURUQBUZRS-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.71
Rot. Bonds1

About methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate

methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate (PubChem CID 68996261) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate
PubChem CID68996261
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate
SMILESCOC(=O)C1NCC2CC=CCC21
InChIInChI=1S/C10H15NO2/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9/h2-3,7-9,11H,4-6H2,1H3
InChIKeyDTMPYURUQBUZRS-UHFFFAOYSA-N
XLogP0.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate?
The IUPAC name of methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate (CID 68996261) is methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate?
The canonical SMILES for methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate is COC(=O)C1NCC2CC=CCC21.
What is the InChIKey of methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate?
The InChIKey is DTMPYURUQBUZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-13-10(12)9-8-5-3-2-4-7(8)6-11-9/h2-3,7-9,11H,4-6H2,1H3.
What are the key properties of methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate?
methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3a,4,7,7a-hexahydro-1H-isoindole-1-carboxylate is sourced from PubChem (CID 68996261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).