2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid

C13H24BF3N2O4 — CID 66833203

IUPAC2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H24BF3N2O4/c15-13(16,17)10-4-3-8-19(10)9-6-12(18,11(20)21)5-1-2-7-14(22)23/h10,22-23H,1-9,18H2,(H,20,21)
InChIKeyGZHMPPXUSXUWNV-UHFFFAOYSA-N
MW340.15 g/mol
LogP0.83
Rot. Bonds9

About 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid

2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (PubChem CID 66833203) has the molecular formula C13H24BF3N2O4 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
PubChem CID66833203
Molecular FormulaC13H24BF3N2O4
Molecular Weight340.15 g/mol
Exact Mass340.18
IUPAC Name2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCN1CCCC1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H24BF3N2O4/c15-13(16,17)10-4-3-8-19(10)9-6-12(18,11(20)21)5-1-2-7-14(22)23/h10,22-23H,1-9,18H2,(H,20,21)
InChIKeyGZHMPPXUSXUWNV-UHFFFAOYSA-N
XLogP0.83
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 50.83
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-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid (CID 66833203) is 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is NC(CCCCB(O)O)(CCN1CCCC1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
The InChIKey is GZHMPPXUSXUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BF3N2O4/c15-13(16,17)10-4-3-8-19(10)9-6-12(18,11(20)21)5-1-2-7-14(22)23/h10,22-23H,1-9,18H2,(H,20,21).
What are the key properties of 2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid?
2-amino-6-borono-2-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid has a molecular weight of 340.15 g/mol, XLogP of 0.83, 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-[2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]hexanoic acid is sourced from PubChem (CID 66833203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).