tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

C17H27NO4 — CID 22902104

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCCOC(=O)CC1CC=CC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C17H27NO4/c1-5-21-15(19)9-12-7-6-8-13-10-18(11-14(12)13)16(20)22-17(2,3)4/h6,8,12-14H,5,7,9-11H2,1-4H3
InChIKeyQCRYXRZUSZTWDL-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (PubChem CID 22902104) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
PubChem CID22902104
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCCOC(=O)CC1CC=CC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C17H27NO4/c1-5-21-15(19)9-12-7-6-8-13-10-18(11-14(12)13)16(20)22-17(2,3)4/h6,8,12-14H,5,7,9-11H2,1-4H3
InChIKeyQCRYXRZUSZTWDL-UHFFFAOYSA-N
XLogP3.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (CID 22902104) is tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is CCOC(=O)CC1CC=CC2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is QCRYXRZUSZTWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-5-21-15(19)9-12-7-6-8-13-10-18(11-14(12)13)16(20)22-17(2,3)4/h6,8,12-14H,5,7,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 22902104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).