tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate

C14H20FNO3 — CID 118889566

IUPACtert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C2=CC(F)=CC[C@@H]21
InChIInChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-8-9(15)4-5-11(10)16/h4,8,11-12,17H,5-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyZZTDEINNCHNKDF-RYUDHWBXSA-N
MW269.32 g/mol
LogP2.54
Rot. Bonds

About tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate

tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate (PubChem CID 118889566) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate
PubChem CID118889566
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Nametert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C2=CC(F)=CC[C@@H]21
InChIInChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-8-9(15)4-5-11(10)16/h4,8,11-12,17H,5-7H2,1-3H3/t11-,12-/m0/s1
InChIKeyZZTDEINNCHNKDF-RYUDHWBXSA-N
XLogP2.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate (CID 118889566) is tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)C2=CC(F)=CC[C@@H]21.
What is the InChIKey of tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate?
The InChIKey is ZZTDEINNCHNKDF-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-8-9(15)4-5-11(10)16/h4,8,11-12,17H,5-7H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate?
tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,8aS)-6-fluoro-4-hydroxy-3,4,8,8a-tetrahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118889566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).