[5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C15H22BFN6O3 — CID 170795432

IUPAC[5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C15H22BFN6O3/c17-12-5-3-4-11(8-12)9-19-14(24)10-23-15(20-21-22-23)13(18)6-1-2-7-16(25)26/h3-5,8,13,25-26H,1-2,6-7,9-10,18H2,(H,19,24)
InChIKeyXFSRLLXANBTTFM-UHFFFAOYSA-N
MW364.19 g/mol
LogP-0.23
Rot. Bonds10

About [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795432) has the molecular formula C15H22BFN6O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795432
Molecular FormulaC15H22BFN6O3
Molecular Weight364.19 g/mol
Exact Mass364.18
IUPAC Name[5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cccc(F)c1
InChIInChI=1S/C15H22BFN6O3/c17-12-5-3-4-11(8-12)9-19-14(24)10-23-15(20-21-22-23)13(18)6-1-2-7-16(25)26/h3-5,8,13,25-26H,1-2,6-7,9-10,18H2,(H,19,24)
InChIKeyXFSRLLXANBTTFM-UHFFFAOYSA-N
XLogP-0.23
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795432) is [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NCc1cccc(F)c1.
What is the InChIKey of [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is XFSRLLXANBTTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFN6O3/c17-12-5-3-4-11(8-12)9-19-14(24)10-23-15(20-21-22-23)13(18)6-1-2-7-16(25)26/h3-5,8,13,25-26H,1-2,6-7,9-10,18H2,(H,19,24).
What are the key properties of [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 364.19 g/mol, XLogP of -0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).