2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid

C19H30BFN2O4 — CID 57415362

IUPAC2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCCC1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H30BFN2O4/c21-16-8-6-15(7-9-16)17-5-3-13-23(17)14-4-11-19(22,18(24)25)10-1-2-12-20(26)27/h6-9,17,26-27H,1-5,10-14,22H2,(H,24,25)
InChIKeyUZILPCXOCFBHQK-UHFFFAOYSA-N
MW380.27 g/mol
LogP2.17
Rot. Bonds11

About 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid

2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid (PubChem CID 57415362) has the molecular formula C19H30BFN2O4 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid
PubChem CID57415362
Molecular FormulaC19H30BFN2O4
Molecular Weight380.27 g/mol
Exact Mass380.23
IUPAC Name2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid
SMILESNC(CCCCB(O)O)(CCCN1CCCC1c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C19H30BFN2O4/c21-16-8-6-15(7-9-16)17-5-3-13-23(17)14-4-11-19(22,18(24)25)10-1-2-12-20(26)27/h6-9,17,26-27H,1-5,10-14,22H2,(H,24,25)
InChIKeyUZILPCXOCFBHQK-UHFFFAOYSA-N
XLogP2.17
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 52.17
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-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid?
The IUPAC name of 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid (CID 57415362) is 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid.
What is the SMILES notation for 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid?
The canonical SMILES for 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid is NC(CCCCB(O)O)(CCCN1CCCC1c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid?
The InChIKey is UZILPCXOCFBHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BFN2O4/c21-16-8-6-15(7-9-16)17-5-3-13-23(17)14-4-11-19(22,18(24)25)10-1-2-12-20(26)27/h6-9,17,26-27H,1-5,10-14,22H2,(H,24,25).
What are the key properties of 2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid?
2-amino-6-borono-2-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid has a molecular weight of 380.27 g/mol, XLogP of 2.17, 11 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-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]propyl]hexanoic acid is sourced from PubChem (CID 57415362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).