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

C13H22FNO2 — CID 134962504

IUPACtert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC[C@H](F)C[C@@H]21
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyPOMZJYYHVSRYGW-DCAQKATOSA-N
MW243.32 g/mol
LogP3.13
Rot. Bonds

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

tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 134962504) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID134962504
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nametert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC[C@H](F)C[C@@H]21
InChIInChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1
InChIKeyPOMZJYYHVSRYGW-DCAQKATOSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (3aS,6S,7aS)-6-fluoro-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 (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 134962504) is tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CC[C@H](F)C[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is POMZJYYHVSRYGW-DCAQKATOSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-13(2,3)17-12(16)15-7-6-9-4-5-10(14)8-11(9)15/h9-11H,4-8H2,1-3H3/t9-,10-,11-/m0/s1.
What are the key properties of tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,7aS)-6-fluoro-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 134962504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).