ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate

C15H23NO2 — CID 15668883

IUPACethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate
SMILESCCOC(=O)C1C=C2C(=CC1)C(C)(C)NC2(C)C
InChIInChI=1S/C15H23NO2/c1-6-18-13(17)10-7-8-11-12(9-10)15(4,5)16-14(11,2)3/h8-10,16H,6-7H2,1-5H3
InChIKeyRTWDDGGIJXSVPN-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.58
Rot. Bonds2

About ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate

ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate (PubChem CID 15668883) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate
PubChem CID15668883
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate
SMILESCCOC(=O)C1C=C2C(=CC1)C(C)(C)NC2(C)C
InChIInChI=1S/C15H23NO2/c1-6-18-13(17)10-7-8-11-12(9-10)15(4,5)16-14(11,2)3/h8-10,16H,6-7H2,1-5H3
InChIKeyRTWDDGGIJXSVPN-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate?
The IUPAC name of ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate (CID 15668883) is ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate.
What is the SMILES notation for ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate?
The canonical SMILES for ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate is CCOC(=O)C1C=C2C(=CC1)C(C)(C)NC2(C)C.
What is the InChIKey of ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate?
The InChIKey is RTWDDGGIJXSVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-6-18-13(17)10-7-8-11-12(9-10)15(4,5)16-14(11,2)3/h8-10,16H,6-7H2,1-5H3.
What are the key properties of ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate?
ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,3,3-tetramethyl-5,6-dihydro-2H-isoindole-5-carboxylate is sourced from PubChem (CID 15668883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).