tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H30FNO3 — CID 171938015

IUPACtert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCCCCF)C2
InChIInChI=1S/C18H30FNO3/c1-18(2,3)23-17(22)20-14-8-9-15(20)12-13(11-14)16(21)7-5-4-6-10-19/h13-15H,4-12H2,1-3H3
InChIKeyMMRKDYXEVBJGML-UHFFFAOYSA-N
MW327.44 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171938015) has the molecular formula C18H30FNO3 and a molecular weight of 327.44 g/mol. Its IUPAC name is tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171938015
Molecular FormulaC18H30FNO3
Molecular Weight327.44 g/mol
Exact Mass327.22
IUPAC Nametert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCCCCF)C2
InChIInChI=1S/C18H30FNO3/c1-18(2,3)23-17(22)20-14-8-9-15(20)12-13(11-14)16(21)7-5-4-6-10-19/h13-15H,4-12H2,1-3H3
InChIKeyMMRKDYXEVBJGML-UHFFFAOYSA-N
XLogP4.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl 3-formyl-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 57712307
rac-tert-butyl (1R,3R,5S)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58622219
Tert-butyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112758291
Tert-butyl 3-(2-oxoethyl)-8-azabicyclo(3.2.1)octane-8-carboxylate
CID 137838462
Tert-butyl 2-(3-oxocyclobutyl)piperidine-1-carboxylate
CID 171338237
tert-butyl (1S,3R,5S)-3-(4,4,4-trifluoro-3-oxobutyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58278676
Tert-butyl 3-(fluoromethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67505881
Tert-butyl 3-fluoro-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70815074
rel-Tert-butyl (1R,2S,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290118
Tert-butyl exo-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290119
tert-butyl (1R,2R,5R)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98235116
tert-butyl (1R,2R,5S)-2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98235117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171938015) is tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)CCCCCF)C2.
What is the InChIKey of tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MMRKDYXEVBJGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO3/c1-18(2,3)23-17(22)20-14-8-9-15(20)12-13(11-14)16(21)7-5-4-6-10-19/h13-15H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 327.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-fluorohexanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171938015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).