dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)

C22H43B2BrF6K2N4O4 — CID 160591688

IUPACdipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.FB(F)F.FB(F)F.[CH2-]Br.[CH2-]N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[K+].[K+]
InChIInChI=1S/C11H21N2O2.C10H20N2O2.CH2Br.2BF3.2K/c1-9-8-13(7-6-12(9)5)10(14)15-11(2,3)4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-2;2*2-1(3)4;;/h9H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3;1H2;;;;/q-1;;-1;;;2*+1/t9-;8-;;;;;/m00...../s1
InChIKeyBCKASINYUTUIEX-ICBCZJCOSA-N
MW721.32 g/mol
LogP-0.13
Rot. Bonds

About dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)

dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane) (PubChem CID 160591688) has the molecular formula C22H43B2BrF6K2N4O4 and a molecular weight of 721.32 g/mol. Its IUPAC name is dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane).

Molecular Properties

Compound Namedipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)
PubChem CID160591688
Molecular FormulaC22H43B2BrF6K2N4O4
Molecular Weight721.32 g/mol
Exact Mass720.18
IUPAC Namedipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1.FB(F)F.FB(F)F.[CH2-]Br.[CH2-]N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[K+].[K+]
InChIInChI=1S/C11H21N2O2.C10H20N2O2.CH2Br.2BF3.2K/c1-9-8-13(7-6-12(9)5)10(14)15-11(2,3)4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-2;2*2-1(3)4;;/h9H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3;1H2;;;;/q-1;;-1;;;2*+1/t9-;8-;;;;;/m00...../s1
InChIKeyBCKASINYUTUIEX-ICBCZJCOSA-N
XLogP-0.13
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane) with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
5-bromo-6-chloropyridine-3-carboxylic acid;tert-butyl (3S)-4-(5-bromo-6-chloropyridine-3-carbonyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate
CID 159017374
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
tert-butyl 3-formyloxypiperazine-1-carboxylate
CID 129303164
tert-butyl (3R)-3-ethenylpiperazine-1-carboxylate;ethane;molecular hydrogen
CID 176939375
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
CID 97183918
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl (3S)-3-ethynylpiperazine-1-carboxylate
CID 154550884

Frequently Asked Questions

What is the IUPAC name of dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)?
The IUPAC name of dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane) (CID 160591688) is dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane).
What is the SMILES notation for dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)?
The canonical SMILES for dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane) is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.FB(F)F.FB(F)F.[CH2-]Br.[CH2-]N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.[K+].[K+].
What is the InChIKey of dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)?
The InChIKey is BCKASINYUTUIEX-ICBCZJCOSA-N. The full InChI is InChI=1S/C11H21N2O2.C10H20N2O2.CH2Br.2BF3.2K/c1-9-8-13(7-6-12(9)5)10(14)15-11(2,3)4;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-2;2*2-1(3)4;;/h9H,5-8H2,1-4H3;8,11H,5-7H2,1-4H3;1H2;;;;/q-1;;-1;;;2*+1/t9-;8-;;;;;/m00...../s1.
What are the key properties of dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane)?
dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane) has a molecular weight of 721.32 g/mol, XLogP of -0.13, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bromomethane;tert-butyl (3S)-4-methanidyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;bis(trifluoroborane) is sourced from PubChem (CID 160591688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).