tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C13H23NO3 — CID 94863803

IUPACtert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)CC[C@H]2C1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-11,15H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyISZLPPFTZXTGHT-HBNTYKKESA-N
MW241.33 g/mol
LogP2.01
Rot. Bonds

About tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 94863803) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID94863803
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)CC[C@H]2C1
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-11,15H,4-8H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyISZLPPFTZXTGHT-HBNTYKKESA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 94863803) is tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)CC[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is ISZLPPFTZXTGHT-HBNTYKKESA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-11,15H,4-8H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,5R,7aR)-5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 94863803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).