tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

C14H21NO5 — CID 70301309

IUPACtert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(OC(=O)O)C2C1
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-12(16)15-7-9-5-4-6-11(10(9)8-15)19-13(17)18/h4-5,9-11H,6-8H2,1-3H3,(H,17,18)
InChIKeyATXHTQPYGGEZEK-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.49
Rot. Bonds1

About tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate

tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (PubChem CID 70301309) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
PubChem CID70301309
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CCC(OC(=O)O)C2C1
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-12(16)15-7-9-5-4-6-11(10(9)8-15)19-13(17)18/h4-5,9-11H,6-8H2,1-3H3,(H,17,18)
InChIKeyATXHTQPYGGEZEK-UHFFFAOYSA-N
XLogP2.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 4-(1-amino-2-ethoxy-2-oxoethyl)-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate
CID 19365045
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate
CID 23635831
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (1S,5R)-6-formyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171363629

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate (CID 70301309) is tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2C=CCC(OC(=O)O)C2C1.
What is the InChIKey of tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
The InChIKey is ATXHTQPYGGEZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)20-12(16)15-7-9-5-4-6-11(10(9)8-15)19-13(17)18/h4-5,9-11H,6-8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate?
tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carboxyoxy-1,3,3a,4,5,7a-hexahydroisoindole-2-carboxylate is sourced from PubChem (CID 70301309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).