trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide

C22H32BF3NO4- — CID 169209510

IUPACtrifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide
SMILESCC(C)(C)OC(=O)c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C[B-](F)(F)F)cc1
InChIInChI=1S/C22H32BF3NO4/c1-21(2,3)30-19(28)16-9-7-15(8-10-16)18-14-27(20(29)31-22(4,5)6)12-11-17(18)13-23(24,25)26/h7-10,17-18H,11-14H2,1-6H3/q-1/t17-,18-/m0/s1
InChIKeyHWAAMLOGJYSBOB-ROUUACIJSA-N
MW442.31 g/mol
LogP5.83
Rot. Bonds4

About trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide

trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide (PubChem CID 169209510) has the molecular formula C22H32BF3NO4- and a molecular weight of 442.31 g/mol. Its IUPAC name is trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide
PubChem CID169209510
Molecular FormulaC22H32BF3NO4-
Molecular Weight442.31 g/mol
Exact Mass442.24
IUPAC Nametrifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide
SMILESCC(C)(C)OC(=O)c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C[B-](F)(F)F)cc1
InChIInChI=1S/C22H32BF3NO4/c1-21(2,3)30-19(28)16-9-7-15(8-10-16)18-14-27(20(29)31-22(4,5)6)12-11-17(18)13-23(24,25)26/h7-10,17-18H,11-14H2,1-6H3/q-1/t17-,18-/m0/s1
InChIKeyHWAAMLOGJYSBOB-ROUUACIJSA-N
XLogP5.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide
CID 175945414
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 5,7-dimethyl-4-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]indole-1-carboxylate
CID 169209688
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide?
The IUPAC name of trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide (CID 169209510) is trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide.
What is the SMILES notation for trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide?
The canonical SMILES for trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide is CC(C)(C)OC(=O)c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C[B-](F)(F)F)cc1.
What is the InChIKey of trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide?
The InChIKey is HWAAMLOGJYSBOB-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32BF3NO4/c1-21(2,3)30-19(28)16-9-7-15(8-10-16)18-14-27(20(29)31-22(4,5)6)12-11-17(18)13-23(24,25)26/h7-10,17-18H,11-14H2,1-6H3/q-1/t17-,18-/m0/s1.
What are the key properties of trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide?
trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide has a molecular weight of 442.31 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide is sourced from PubChem (CID 169209510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).