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

C23H34BF3KNO4 — CID 175945414

IUPACpotassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide
SMILESCC(C)(C)OC(=O)c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCC[C@H]2C[B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C23H34BF3NO4.K/c1-22(2,3)31-20(29)17-11-9-16(10-12-17)19-15-28(21(30)32-23(4,5)6)13-7-8-18(19)14-24(25,26)27;/h9-12,18-19H,7-8,13-15H2,1-6H3;/q-1;+1/t18-,19-;/m0./s1
InChIKeyWOPQIIFJLLDOIK-HLRBRJAUSA-N
MW495.43 g/mol
LogP3.22
Rot. Bonds4

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

potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide (PubChem CID 175945414) has the molecular formula C23H34BF3KNO4 and a molecular weight of 495.43 g/mol. Its IUPAC name is potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide
PubChem CID175945414
Molecular FormulaC23H34BF3KNO4
Molecular Weight495.43 g/mol
Exact Mass495.22
IUPAC Namepotassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide
SMILESCC(C)(C)OC(=O)c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCC[C@H]2C[B-](F)(F)F)cc1.[K+]
InChIInChI=1S/C23H34BF3NO4.K/c1-22(2,3)31-20(29)17-11-9-16(10-12-17)19-15-28(21(30)32-23(4,5)6)13-7-8-18(19)14-24(25,26)27;/h9-12,18-19H,7-8,13-15H2,1-6H3;/q-1;+1/t18-,19-;/m0./s1
InChIKeyWOPQIIFJLLDOIK-HLRBRJAUSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide
CID 169209510
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
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
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
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R,4R)-3-(aminomethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 57364947
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide?
The IUPAC name of 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) is potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide?
The canonical SMILES for potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide is CC(C)(C)OC(=O)c1ccc([C@@H]2CN(C(=O)OC(C)(C)C)CCC[C@H]2C[B-](F)(F)F)cc1.[K+].
What is the InChIKey of potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide?
The InChIKey is WOPQIIFJLLDOIK-HLRBRJAUSA-N. The full InChI is InChI=1S/C23H34BF3NO4.K/c1-22(2,3)31-20(29)17-11-9-16(10-12-17)19-15-28(21(30)32-23(4,5)6)13-7-8-18(19)14-24(25,26)27;/h9-12,18-19H,7-8,13-15H2,1-6H3;/q-1;+1/t18-,19-;/m0./s1.
What are the key properties of potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide?
potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide has a molecular weight of 495.43 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]azepan-4-yl]methyl]boranuide is sourced from PubChem (CID 175945414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).