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

C13H21NO3 — CID 141185740

IUPACtert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12CC=CCC1C(O)NC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)13-7-5-4-6-9(13)10(15)14-8-13/h4-5,9-10,14-15H,6-8H2,1-3H3
InChIKeyNNCLRJOCCATPFL-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.20
Rot. Bonds1

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

tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate (PubChem CID 141185740) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate
PubChem CID141185740
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate
SMILESCC(C)(C)OC(=O)C12CC=CCC1C(O)NC2
InChIInChI=1S/C13H21NO3/c1-12(2,3)17-11(16)13-7-5-4-6-9(13)10(15)14-8-13/h4-5,9-10,14-15H,6-8H2,1-3H3
InChIKeyNNCLRJOCCATPFL-UHFFFAOYSA-N
XLogP1.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
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 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate?
The IUPAC name of tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate (CID 141185740) is tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate.
What is the SMILES notation for tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate?
The canonical SMILES for tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate is CC(C)(C)OC(=O)C12CC=CCC1C(O)NC2.
What is the InChIKey of tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate?
The InChIKey is NNCLRJOCCATPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-12(2,3)17-11(16)13-7-5-4-6-9(13)10(15)14-8-13/h4-5,9-10,14-15H,6-8H2,1-3H3.
What are the key properties of tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate?
tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-hydroxy-1,2,3,4,7,7a-hexahydroisoindole-3a-carboxylate is sourced from PubChem (CID 141185740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).