potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide

C12H23BF3KN2O2 — CID 165128108

IUPACpotassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C[B-](F)(F)F.[K+]
InChIInChI=1S/C12H23BF3N2O2.K/c1-9-6-17(11(19)20-12(3,4)5)7-10(2)18(9)8-13(14,15)16;/h9-10H,6-8H2,1-5H3;/q-1;+1/t9-,10+;
InChIKeyQTEOZXAQIIMLSF-JMVWIVNTSA-N
MW334.23 g/mol
LogP-0.29
Rot. Bonds2

About potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide

potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide (PubChem CID 165128108) has the molecular formula C12H23BF3KN2O2 and a molecular weight of 334.23 g/mol. Its IUPAC name is potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide
PubChem CID165128108
Molecular FormulaC12H23BF3KN2O2
Molecular Weight334.23 g/mol
Exact Mass334.14
IUPAC Namepotassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C[B-](F)(F)F.[K+]
InChIInChI=1S/C12H23BF3N2O2.K/c1-9-6-17(11(19)20-12(3,4)5)7-10(2)18(9)8-13(14,15)16;/h9-10H,6-8H2,1-5H3;/q-1;+1/t9-,10+;
InChIKeyQTEOZXAQIIMLSF-JMVWIVNTSA-N
XLogP-0.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
CID 161340584
tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 10563052
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
CID 167458306
tert-butyl (3R,5S)-3,5-dimethyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169045086
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458

Frequently Asked Questions

What is the IUPAC name of potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide?
The IUPAC name of potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide (CID 165128108) is potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide.
What is the SMILES notation for potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide?
The canonical SMILES for potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide?
The InChIKey is QTEOZXAQIIMLSF-JMVWIVNTSA-N. The full InChI is InChI=1S/C12H23BF3N2O2.K/c1-9-6-17(11(19)20-12(3,4)5)7-10(2)18(9)8-13(14,15)16;/h9-10H,6-8H2,1-5H3;/q-1;+1/t9-,10+;.
What are the key properties of potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide?
potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide has a molecular weight of 334.23 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(2R,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl-trifluoroboranuide is sourced from PubChem (CID 165128108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).