2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium

C12H21F2N4O2+ — CID 139295928

IUPAC2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
SMILESCC(C)(C)OC(=O)N1CCC(CCN=[N+]=N)C(F)(F)C1
InChIInChI=1S/C12H21F2N4O2/c1-11(2,3)20-10(19)18-7-5-9(4-6-16-17-15)12(13,14)8-18/h9,15H,4-8H2,1-3H3/q+1
InChIKeyWFLQFQPQTHTGRL-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.82
Rot. Bonds3

About 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium

2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium (PubChem CID 139295928) has the molecular formula C12H21F2N4O2+ and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium.

Molecular Properties

Compound Name2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
PubChem CID139295928
Molecular FormulaC12H21F2N4O2+
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
SMILESCC(C)(C)OC(=O)N1CCC(CCN=[N+]=N)C(F)(F)C1
InChIInChI=1S/C12H21F2N4O2/c1-11(2,3)20-10(19)18-7-5-9(4-6-16-17-15)12(13,14)8-18/h9,15H,4-8H2,1-3H3/q+1
InChIKeyWFLQFQPQTHTGRL-UHFFFAOYSA-N
XLogP2.82
TPSA79.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.82
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'}

Analyze 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium with MolForge

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Related Compounds

tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
[(3S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
CID 123652062
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
CID 147214057
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
tert-butyl 3,3-difluoro-4-[[(6-methyl-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 134554642
tert-butyl 3,3-difluoro-4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 162725814
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium?
The IUPAC name of 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium (CID 139295928) is 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium.
What is the SMILES notation for 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium?
The canonical SMILES for 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium is CC(C)(C)OC(=O)N1CCC(CCN=[N+]=N)C(F)(F)C1.
What is the InChIKey of 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium?
The InChIKey is WFLQFQPQTHTGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N4O2/c1-11(2,3)20-10(19)18-7-5-9(4-6-16-17-15)12(13,14)8-18/h9,15H,4-8H2,1-3H3/q+1.
What are the key properties of 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium?
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium has a molecular weight of 291.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium is sourced from PubChem (CID 139295928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).