[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid

C14H21BClN5O3 — CID 163282407

IUPAC[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESC[C@@H](c1ccc(Cl)cc1)n1nnnc1C(N)CCCCOB(O)O
InChIInChI=1S/C14H21BClN5O3/c1-10(11-5-7-12(16)8-6-11)21-14(18-19-20-21)13(17)4-2-3-9-24-15(22)23/h5-8,10,13,22-23H,2-4,9,17H2,1H3/t10-,13?/m0/s1
InChIKeyHITFTBNXGORYQR-NKUHCKNESA-N
MW353.62 g/mol
LogP1.09
Rot. Bonds9

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

[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid (PubChem CID 163282407) has the molecular formula C14H21BClN5O3 and a molecular weight of 353.62 g/mol. Its IUPAC name is [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid
PubChem CID163282407
Molecular FormulaC14H21BClN5O3
Molecular Weight353.62 g/mol
Exact Mass353.14
IUPAC Name[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid
SMILESC[C@@H](c1ccc(Cl)cc1)n1nnnc1C(N)CCCCOB(O)O
InChIInChI=1S/C14H21BClN5O3/c1-10(11-5-7-12(16)8-6-11)21-14(18-19-20-21)13(17)4-2-3-9-24-15(22)23/h5-8,10,13,22-23H,2-4,9,17H2,1H3/t10-,13?/m0/s1
InChIKeyHITFTBNXGORYQR-NKUHCKNESA-N
XLogP1.09
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 51.09
H-Bond Donors ≤ 53
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-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid?
The IUPAC name of [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid (CID 163282407) is [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid?
The canonical SMILES for [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid is C[C@@H](c1ccc(Cl)cc1)n1nnnc1C(N)CCCCOB(O)O.
What is the InChIKey of [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid?
The InChIKey is HITFTBNXGORYQR-NKUHCKNESA-N. The full InChI is InChI=1S/C14H21BClN5O3/c1-10(11-5-7-12(16)8-6-11)21-14(18-19-20-21)13(17)4-2-3-9-24-15(22)23/h5-8,10,13,22-23H,2-4,9,17H2,1H3/t10-,13?/m0/s1.
What are the key properties of [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid?
[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid has a molecular weight of 353.62 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid is sourced from PubChem (CID 163282407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).