[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium

C11H20FN4O2+ — CID 123652062

IUPAC[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
SMILESCC(C)(C)OC(=O)N1CCC[C@@](F)(CN=[N+]=N)C1
InChIInChI=1S/C11H20FN4O2/c1-10(2,3)18-9(17)16-6-4-5-11(12,8-16)7-14-15-13/h13H,4-8H2,1-3H3/q+1/t11-/m1/s1
InChIKeyBPRXLMTYFSQOKN-LLVKDONJSA-N
MW259.30 g/mol
LogP2.28
Rot. Bonds2

About [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium

[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium (PubChem CID 123652062) has the molecular formula C11H20FN4O2+ and a molecular weight of 259.30 g/mol. Its IUPAC name is [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium.

Molecular Properties

Compound Name[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
PubChem CID123652062
Molecular FormulaC11H20FN4O2+
Molecular Weight259.30 g/mol
Exact Mass259.16
IUPAC Name[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
SMILESCC(C)(C)OC(=O)N1CCC[C@@](F)(CN=[N+]=N)C1
InChIInChI=1S/C11H20FN4O2/c1-10(2,3)18-9(17)16-6-4-5-11(12,8-16)7-14-15-13/h13H,4-8H2,1-3H3/q+1/t11-/m1/s1
InChIKeyBPRXLMTYFSQOKN-LLVKDONJSA-N
XLogP2.28
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3-aminopropyl)-3-fluoropiperidine-1-carboxylate
CID 126738763
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl (3S)-3-fluoro-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 156538802
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl 3-(2-aminoethyl)-3-(fluoromethyl)piperidine-1-carboxylate
CID 115048625
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
The IUPAC name of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium (CID 123652062) is [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium.
What is the SMILES notation for [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
The canonical SMILES for [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium is CC(C)(C)OC(=O)N1CCC[C@@](F)(CN=[N+]=N)C1.
What is the InChIKey of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
The InChIKey is BPRXLMTYFSQOKN-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20FN4O2/c1-10(2,3)18-9(17)16-6-4-5-11(12,8-16)7-14-15-13/h13H,4-8H2,1-3H3/q+1/t11-/m1/s1.
What are the key properties of [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium has a molecular weight of 259.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium is sourced from PubChem (CID 123652062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).