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

C18H26BF3N2O4 — CID 54588263

IUPAC2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H26BF3N2O4/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)
InChIKeyCRVYQENRFUGHFT-UHFFFAOYSA-N
MW402.22 g/mol
LogP1.95
Rot. Bonds9

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

2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid (PubChem CID 54588263) has the molecular formula C18H26BF3N2O4 and a molecular weight of 402.22 g/mol. Its IUPAC name is 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid
PubChem CID54588263
Molecular FormulaC18H26BF3N2O4
Molecular Weight402.22 g/mol
Exact Mass402.19
IUPAC Name2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid
SMILESNC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H26BF3N2O4/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)
InChIKeyCRVYQENRFUGHFT-UHFFFAOYSA-N
XLogP1.95
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 51.95
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid (CID 54588263) is 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid is 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?
The InChIKey is CRVYQENRFUGHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BF3N2O4/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).
What are the key properties of 2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid?
2-amino-6-borono-2-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]hexanoic acid has a molecular weight of 402.22 g/mol, XLogP of 1.95, 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 is sourced from PubChem (CID 54588263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).