[5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid

C14H21BClN5O2 — CID 170795391

IUPAC[5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESC[C@H](c1ccc(Cl)cc1)n1nnnc1C(N)CCCCB(O)O
InChIInChI=1S/C14H21BClN5O2/c1-10(11-5-7-12(16)8-6-11)21-14(18-19-20-21)13(17)4-2-3-9-15(22)23/h5-8,10,13,22-23H,2-4,9,17H2,1H3/t10-,13?/m1/s1
InChIKeyCWJHVGJDSDWDOK-VUUHIHSGSA-N
MW337.62 g/mol
LogP1.58
Rot. Bonds8

About [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795391) has the molecular formula C14H21BClN5O2 and a molecular weight of 337.62 g/mol. Its IUPAC name is [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795391
Molecular FormulaC14H21BClN5O2
Molecular Weight337.62 g/mol
Exact Mass337.15
IUPAC Name[5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESC[C@H](c1ccc(Cl)cc1)n1nnnc1C(N)CCCCB(O)O
InChIInChI=1S/C14H21BClN5O2/c1-10(11-5-7-12(16)8-6-11)21-14(18-19-20-21)13(17)4-2-3-9-15(22)23/h5-8,10,13,22-23H,2-4,9,17H2,1H3/t10-,13?/m1/s1
InChIKeyCWJHVGJDSDWDOK-VUUHIHSGSA-N
XLogP1.58
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795391) is [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid is C[C@H](c1ccc(Cl)cc1)n1nnnc1C(N)CCCCB(O)O.
What is the InChIKey of [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is CWJHVGJDSDWDOK-VUUHIHSGSA-N. The full InChI is InChI=1S/C14H21BClN5O2/c1-10(11-5-7-12(16)8-6-11)21-14(18-19-20-21)13(17)4-2-3-9-15(22)23/h5-8,10,13,22-23H,2-4,9,17H2,1H3/t10-,13?/m1/s1.
What are the key properties of [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 337.62 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[(1R)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).