ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate

C11H17NO2 — CID 19364996

IUPACethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate
SMILESCCOC(=O)C1CC=CC2CNCC21
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)9-5-3-4-8-6-12-7-10(8)9/h3-4,8-10,12H,2,5-7H2,1H3
InChIKeyYINVFNJLYICXTB-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.96
Rot. Bonds2

About ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate

ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate (PubChem CID 19364996) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate
PubChem CID19364996
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate
SMILESCCOC(=O)C1CC=CC2CNCC21
InChIInChI=1S/C11H17NO2/c1-2-14-11(13)9-5-3-4-8-6-12-7-10(8)9/h3-4,8-10,12H,2,5-7H2,1H3
InChIKeyYINVFNJLYICXTB-UHFFFAOYSA-N
XLogP0.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.96
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 ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate?
The IUPAC name of ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate (CID 19364996) is ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate.
What is the SMILES notation for ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate?
The canonical SMILES for ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate is CCOC(=O)C1CC=CC2CNCC21.
What is the InChIKey of ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate?
The InChIKey is YINVFNJLYICXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-14-11(13)9-5-3-4-8-6-12-7-10(8)9/h3-4,8-10,12H,2,5-7H2,1H3.
What are the key properties of ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate?
ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylate is sourced from PubChem (CID 19364996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).