[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride

C12H22BClN6O4 — CID 163282482

IUPAC[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
SMILESC#CCNC(=O)Cn1nnnc1C(N)CCCCCOB(O)O.Cl
InChIInChI=1S/C12H21BN6O4.ClH/c1-2-7-15-11(20)9-19-12(16-17-18-19)10(14)6-4-3-5-8-23-13(21)22;/h1,10,21-22H,3-9,14H2,(H,15,20);1H
InChIKeyYXKMGUJFVINVLK-UHFFFAOYSA-N
MW360.61 g/mol
LogP-1.61
Rot. Bonds11

About [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride

[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride (PubChem CID 163282482) has the molecular formula C12H22BClN6O4 and a molecular weight of 360.61 g/mol. Its IUPAC name is [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride.

Molecular Properties

Compound Name[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
PubChem CID163282482
Molecular FormulaC12H22BClN6O4
Molecular Weight360.61 g/mol
Exact Mass360.15
IUPAC Name[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride
SMILESC#CCNC(=O)Cn1nnnc1C(N)CCCCCOB(O)O.Cl
InChIInChI=1S/C12H21BN6O4.ClH/c1-2-7-15-11(20)9-19-12(16-17-18-19)10(14)6-4-3-5-8-23-13(21)22;/h1,10,21-22H,3-9,14H2,(H,15,20);1H
InChIKeyYXKMGUJFVINVLK-UHFFFAOYSA-N
XLogP-1.61
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.61
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-amino-5-[1-[2-(benzylamino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282409
[5-amino-5-[1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282401
[5-amino-5-[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282510
[5-amino-5-[1-[2-(4-chloroanilino)-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282460
[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid
CID 163282597
[5-amino-5-[1-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282386
[5-amino-5-[1-[(4-chlorophenyl)methyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282372
[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057999
[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
CID 171057962
[5-amino-5-[1-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795435
[5-amino-5-[1-[2-oxo-2-[(2,3,5,6-tetrafluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid
CID 170795439
[5-amino-5-[1-[(1S)-1-phenylethyl]tetrazol-5-yl]pentoxy]boronic acid;hydrochloride
CID 163282598

Frequently Asked Questions

What is the IUPAC name of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride?
The IUPAC name of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride (CID 163282482) is [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride.
What is the SMILES notation for [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride?
The canonical SMILES for [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride is C#CCNC(=O)Cn1nnnc1C(N)CCCCCOB(O)O.Cl.
What is the InChIKey of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride?
The InChIKey is YXKMGUJFVINVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN6O4.ClH/c1-2-7-15-11(20)9-19-12(16-17-18-19)10(14)6-4-3-5-8-23-13(21)22;/h1,10,21-22H,3-9,14H2,(H,15,20);1H.
What are the key properties of [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride?
[6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride has a molecular weight of 360.61 g/mol, XLogP of -1.61, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-6-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]tetrazol-5-yl]hexoxy]boronic acid;hydrochloride is sourced from PubChem (CID 163282482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).