ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate

C15H21NO2 — CID 20634366

IUPACethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate
SMILESCCOC(=O)CC1=NCC2C=C(C)C(C)=C(C)C12
InChIInChI=1S/C15H21NO2/c1-5-18-14(17)7-13-15-11(4)10(3)9(2)6-12(15)8-16-13/h6,12,15H,5,7-8H2,1-4H3
InChIKeyCRZZOFPLCJIOTH-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.92
Rot. Bonds3

About ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate

ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate (PubChem CID 20634366) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate
PubChem CID20634366
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Nameethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate
SMILESCCOC(=O)CC1=NCC2C=C(C)C(C)=C(C)C12
InChIInChI=1S/C15H21NO2/c1-5-18-14(17)7-13-15-11(4)10(3)9(2)6-12(15)8-16-13/h6,12,15H,5,7-8H2,1-4H3
InChIKeyCRZZOFPLCJIOTH-UHFFFAOYSA-N
XLogP2.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate?
The IUPAC name of ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate (CID 20634366) is ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate is CCOC(=O)CC1=NCC2C=C(C)C(C)=C(C)C12.
What is the InChIKey of ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate?
The InChIKey is CRZZOFPLCJIOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-18-14(17)7-13-15-11(4)10(3)9(2)6-12(15)8-16-13/h6,12,15H,5,7-8H2,1-4H3.
What are the key properties of ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate?
ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate has a molecular weight of 247.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6,7-trimethyl-3a,7a-dihydro-3H-isoindol-1-yl)acetate is sourced from PubChem (CID 20634366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).