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

C17H28N2O4 — CID 19365045

IUPACtert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCCOC(=O)C(N)C1CC=CC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C17H28N2O4/c1-5-22-15(20)14(18)12-8-6-7-11-9-19(10-13(11)12)16(21)23-17(2,3)4/h6-7,11-14H,5,8-10,18H2,1-4H3
InChIKeySTHWHZBPTPSHRG-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.94
Rot. Bonds3

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

tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (PubChem CID 19365045) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
PubChem CID19365045
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCCOC(=O)C(N)C1CC=CC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C17H28N2O4/c1-5-22-15(20)14(18)12-8-6-7-11-9-19(10-13(11)12)16(21)23-17(2,3)4/h6-7,11-14H,5,8-10,18H2,1-4H3
InChIKeySTHWHZBPTPSHRG-UHFFFAOYSA-N
XLogP1.94
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aS,4S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindol-4-yl]methylcarbamic acid
CID 163520354
tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 70301309
tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225
tert-butyl 3-(2-ethoxy-1-fluoro-2-oxoethyl)-4-iodopyrrolidine-1-carboxylate
CID 175435538
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175863008
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
1-O-tert-butyl 3-O-ethyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 123854332
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (1R,5S)-6-[(E)-C-(4-ethoxy-3,4-dioxobutan-2-yl)-N-hydroxycarbonimidoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (CID 19365045) is tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is CCOC(=O)C(N)C1CC=CC2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is STHWHZBPTPSHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-5-22-15(20)14(18)12-8-6-7-11-9-19(10-13(11)12)16(21)23-17(2,3)4/h6-7,11-14H,5,8-10,18H2,1-4H3.
What are the key properties of tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 19365045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).