potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide

C11H16BF3KN3O2 — CID 167740536

IUPACpotassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide
SMILESCC(C)(C)OC(=O)N1CC(n2nccc2[B-](F)(F)F)C1.[K+]
InChIInChI=1S/C11H16BF3N3O2.K/c1-11(2,3)20-10(19)17-6-8(7-17)18-9(4-5-16-18)12(13,14)15;/h4-5,8H,6-7H2,1-3H3;/q-1;+1
InChIKeyOELYNEJLNXMBRM-UHFFFAOYSA-N
MW329.17 g/mol
LogP-1.27
Rot. Bonds2

About potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide

potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide (PubChem CID 167740536) has the molecular formula C11H16BF3KN3O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide
PubChem CID167740536
Molecular FormulaC11H16BF3KN3O2
Molecular Weight329.17 g/mol
Exact Mass329.09
IUPAC Namepotassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide
SMILESCC(C)(C)OC(=O)N1CC(n2nccc2[B-](F)(F)F)C1.[K+]
InChIInChI=1S/C11H16BF3N3O2.K/c1-11(2,3)20-10(19)17-6-8(7-17)18-9(4-5-16-18)12(13,14)15;/h4-5,8H,6-7H2,1-3H3;/q-1;+1
InChIKeyOELYNEJLNXMBRM-UHFFFAOYSA-N
XLogP-1.27
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide with MolForge

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Related Compounds

tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl 3-(5-fluorosulfonylpyrazol-1-yl)azetidine-1-carboxylate
CID 167739273
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144669766
tert-butyl 3-(4-chloropyrazolo[3,4-b]pyridin-1-yl)azetidine-1-carboxylate
CID 165484370
tert-butyl (3R)-3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162680
tert-butyl 3-(5-methyl-6-oxopyridazin-1-yl)piperidine-1-carboxylate
CID 166162668
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(2-bromoimidazol-1-yl)azetidine-1-carboxylate
CID 172993569
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide?
The IUPAC name of potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide (CID 167740536) is potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide?
The canonical SMILES for potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide is CC(C)(C)OC(=O)N1CC(n2nccc2[B-](F)(F)F)C1.[K+].
What is the InChIKey of potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide?
The InChIKey is OELYNEJLNXMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3N3O2.K/c1-11(2,3)20-10(19)17-6-8(7-17)18-9(4-5-16-18)12(13,14)15;/h4-5,8H,6-7H2,1-3H3;/q-1;+1.
What are the key properties of potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide?
potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide has a molecular weight of 329.17 g/mol, XLogP of -1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide is sourced from PubChem (CID 167740536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).