tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium

C22H39F4N6O4+ — CID 158798217

IUPACtert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
SMILESCC(C)(C)OC(=O)N1CC(CN)CC(F)(F)C1.CC(C)(C)OC(=O)N1CC(CN=[N+]=N)CC(F)(F)C1
InChIInChI=1S/C11H19F2N4O2.C11H20F2N2O2/c1-10(2,3)19-9(18)17-6-8(5-15-16-14)4-11(12,13)7-17;1-10(2,3)17-9(16)15-6-8(5-14)4-11(12,13)7-15/h8,14H,4-7H2,1-3H3;8H,4-7,14H2,1-3H3/q+1;
InChIKeyITDCFHSUZHSLSR-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium

tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium (PubChem CID 158798217) has the molecular formula C22H39F4N6O4+ and a molecular weight of 527.58 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
PubChem CID158798217
Molecular FormulaC22H39F4N6O4+
Molecular Weight527.58 g/mol
Exact Mass527.30
IUPAC Nametert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
SMILESCC(C)(C)OC(=O)N1CC(CN)CC(F)(F)C1.CC(C)(C)OC(=O)N1CC(CN=[N+]=N)CC(F)(F)C1
InChIInChI=1S/C11H19F2N4O2.C11H20F2N2O2/c1-10(2,3)19-9(18)17-6-8(5-15-16-14)4-11(12,13)7-17;1-10(2,3)17-9(16)15-6-8(5-14)4-11(12,13)7-15/h8,14H,4-7H2,1-3H3;8H,4-7,14H2,1-3H3/q+1;
InChIKeyITDCFHSUZHSLSR-UHFFFAOYSA-N
XLogP4.27
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-amino-3-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 117761312
tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 157130990
tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 158445212
tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 159855704
cis-1-Boc-4-amino-3-(trifluoromethyl)piperidine
CID 176472255
trans-1-Boc-3-amino-4-(trifluoromethyl)piperidine
CID 176472260
trans-1-Boc-5-(trifluoromethyl)piperidin-3-amine
CID 177808923
cis-1-Boc-5-(trifluoromethyl)piperidin-3-amine
CID 177808926
Tert-butyl 4-(3-aminopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-azidopropyl)piperidine-1-carboxylate
CID 157228281
tert-butyl N-[(1-methylpiperidin-3-yl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1-methylpiperidin-3-yl)methanamine
CID 160536480
Tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl (3S,4R)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;tert-butyl (3S,4S)-4-(aminomethyl)-3-fluoropiperidine-1-carboxylate
CID 126961755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
The IUPAC name of tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium (CID 158798217) is tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
The canonical SMILES for tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium is CC(C)(C)OC(=O)N1CC(CN)CC(F)(F)C1.CC(C)(C)OC(=O)N1CC(CN=[N+]=N)CC(F)(F)C1.
What is the InChIKey of tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
The InChIKey is ITDCFHSUZHSLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N4O2.C11H20F2N2O2/c1-10(2,3)19-9(18)17-6-8(5-15-16-14)4-11(12,13)7-17;1-10(2,3)17-9(16)15-6-8(5-14)4-11(12,13)7-15/h8,14H,4-7H2,1-3H3;8H,4-7,14H2,1-3H3/q+1;.
What are the key properties of tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium?
tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium has a molecular weight of 527.58 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium is sourced from PubChem (CID 158798217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).