tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C13H23NO3 — CID 57459669

IUPACtert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCC[C@@H]2O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-11,15H,4-8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyMRMYRYLVMIZVQM-MXWKQRLJSA-N
MW241.33 g/mol
LogP2.16
Rot. Bonds

About tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 57459669) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID57459669
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCC[C@@H]2O
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-11,15H,4-8H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyMRMYRYLVMIZVQM-MXWKQRLJSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 57459669) is tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CCC[C@@H]2O.
What is the InChIKey of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is MRMYRYLVMIZVQM-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-11,15H,4-8H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4S,7aR)-4-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 57459669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).