2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride

C18H28BCl2F3N2O4 — CID 67451952

IUPAC2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H26BF3N2O4.2ClH/c20-18(21,22)14-5-3-13(4-6-14)11-24-10-7-15(12-24)17(23,16(25)26)8-1-2-9-19(27)28;;/h3-6,15,27-28H,1-2,7-12,23H2,(H,25,26);2*1H
InChIKeyOAMYXUSAGOVNOY-UHFFFAOYSA-N
MW475.14 g/mol
LogP2.80
Rot. Bonds9

About 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride

2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride (PubChem CID 67451952) has the molecular formula C18H28BCl2F3N2O4 and a molecular weight of 475.14 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
PubChem CID67451952
Molecular FormulaC18H28BCl2F3N2O4
Molecular Weight475.14 g/mol
Exact Mass474.15
IUPAC Name2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
SMILESCl.Cl.NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H26BF3N2O4.2ClH/c20-18(21,22)14-5-3-13(4-6-14)11-24-10-7-15(12-24)17(23,16(25)26)8-1-2-9-19(27)28;;/h3-6,15,27-28H,1-2,7-12,23H2,(H,25,26);2*1H
InChIKeyOAMYXUSAGOVNOY-UHFFFAOYSA-N
XLogP2.80
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.14
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-borono-2-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride
CID 66833018
CID 147454584
CID 147454584
2-amino-6-borono-2-[1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]hexanoic acid
CID 66832969
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methylsulfamoyl]piperidin-4-yl]hexanoic acid;hydrochloride
CID 140831266
(2S)-2-amino-6-borono-2-[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]hexanoic acid
CID 66832881
2-amino-6-borono-2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]hexanoic acid;dihydrochloride
CID 66833338
2-amino-6-borono-2-(1-sulfamoylpiperidin-4-yl)hexanoic acid
CID 140831211
2-amino-6-borono-2-[1-[[2-(3-methoxyphenyl)phenyl]methyl]piperidin-4-yl]hexanoic acid;dihydrochloride
CID 66833657
[(5R)-5-amino-6-oxo-5-[1-[6-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]heptyl]boronic acid
CID 163673860
(2S,5R)-5-(aminomethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
CID 120800683
(2S)-3-amino-2,3-dimethyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butanoic acid;hydrochloride
CID 142764606
2-amino-6-borono-2-[3-[(4-phenylphenyl)methylamino]cyclopentyl]hexanoic acid
CID 78109867

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
The IUPAC name of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride (CID 67451952) is 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride.
What is the SMILES notation for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
The canonical SMILES for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride is Cl.Cl.NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
The InChIKey is OAMYXUSAGOVNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BF3N2O4.2ClH/c20-18(21,22)14-5-3-13(4-6-14)11-24-10-7-15(12-24)17(23,16(25)26)8-1-2-9-19(27)28;;/h3-6,15,27-28H,1-2,7-12,23H2,(H,25,26);2*1H.
What are the key properties of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride?
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride has a molecular weight of 475.14 g/mol, XLogP of 2.80, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid;dihydrochloride is sourced from PubChem (CID 67451952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).