[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

C14H23BClN5O3 — CID 163282598

IUPAC[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESC[C@@H](c1ccccc1)n1nnnc1C(N)CCCCOB(O)O.Cl
InChIInChI=1S/C14H22BN5O3.ClH/c1-11(12-7-3-2-4-8-12)20-14(17-18-19-20)13(16)9-5-6-10-23-15(21)22;/h2-4,7-8,11,13,21-22H,5-6,9-10,16H2,1H3;1H/t11-,13?;/m0./s1
InChIKeyARSRKEYEGITTGO-BSGBVQJMSA-N
MW355.64 g/mol
LogP0.86
Rot. Bonds9

About [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride

[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (PubChem CID 163282598) has the molecular formula C14H23BClN5O3 and a molecular weight of 355.64 g/mol. Its IUPAC name is [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.

Molecular Properties

Compound Name[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
PubChem CID163282598
Molecular FormulaC14H23BClN5O3
Molecular Weight355.64 g/mol
Exact Mass355.16
IUPAC Name[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
SMILESC[C@@H](c1ccccc1)n1nnnc1C(N)CCCCOB(O)O.Cl
InChIInChI=1S/C14H22BN5O3.ClH/c1-11(12-7-3-2-4-8-12)20-14(17-18-19-20)13(16)9-5-6-10-23-15(21)22;/h2-4,7-8,11,13,21-22H,5-6,9-10,16H2,1H3;1H/t11-,13?;/m0./s1
InChIKeyARSRKEYEGITTGO-BSGBVQJMSA-N
XLogP0.86
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.64
LogP ≤ 50.86
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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Related Compounds

[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282407
[5-amino-5-[1-[(1R)-1-phenylethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795389
[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282409
[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282460
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282401
[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282386
[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
CID 163282482
N-[1-[1-(1-phenylethyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085388
[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid
CID 163282597
1-(1-phenylethyl)tetrazol-5-amine
CID 19981424
[5-amino-5-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795363
[5-amino-5-[1-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 174218319

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The IUPAC name of [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride (CID 163282598) is [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride.
What is the SMILES notation for [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The canonical SMILES for [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is C[C@@H](c1ccccc1)n1nnnc1C(N)CCCCOB(O)O.Cl.
What is the InChIKey of [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
The InChIKey is ARSRKEYEGITTGO-BSGBVQJMSA-N. The full InChI is InChI=1S/C14H22BN5O3.ClH/c1-11(12-7-3-2-4-8-12)20-14(17-18-19-20)13(16)9-5-6-10-23-15(21)22;/h2-4,7-8,11,13,21-22H,5-6,9-10,16H2,1H3;1H/t11-,13?;/m0./s1.
What are the key properties of [5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride?
[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride has a molecular weight of 355.64 g/mol, XLogP of 0.86, 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-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride is sourced from PubChem (CID 163282598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).