[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid

C12H23BN6O4 — CID 163282597

IUPAC[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid
SMILESNC(CCCCOB(O)O)c1nnnn1CC(=O)N1CCCC1
InChIInChI=1S/C12H23BN6O4/c14-10(5-1-4-8-23-13(21)22)12-15-16-17-19(12)9-11(20)18-6-2-3-7-18/h10,21-22H,1-9,14H2
InChIKeyILPADJXPOXFVED-UHFFFAOYSA-N
MW326.17 g/mol
LogP-1.55
Rot. Bonds9

About [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid

[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid (PubChem CID 163282597) has the molecular formula C12H23BN6O4 and a molecular weight of 326.17 g/mol. Its IUPAC name is [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid
PubChem CID163282597
Molecular FormulaC12H23BN6O4
Molecular Weight326.17 g/mol
Exact Mass326.19
IUPAC Name[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid
SMILESNC(CCCCOB(O)O)c1nnnn1CC(=O)N1CCCC1
InChIInChI=1S/C12H23BN6O4/c14-10(5-1-4-8-23-13(21)22)12-15-16-17-19(12)9-11(20)18-6-2-3-7-18/h10,21-22H,1-9,14H2
InChIKeyILPADJXPOXFVED-UHFFFAOYSA-N
XLogP-1.55
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[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-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282386
[5-amino-5-[1-[(1S)-1-(4-chlorophenyl)ethyl]tetrazol-5-yl]pentoxy]boronic acid
CID 163282407
[5-amino-5-[1-[2-oxo-2-[(2,4,6-trifluorophenyl)methylamino]ethyl]tetrazol-5-yl]pentyl]boronic acid;hydrochloride
CID 171057999
[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
ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 42401938
1-(azetidin-1-yl)-2-(5-tert-butyltetrazol-1-yl)ethanone
CID 146125913
ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
CID 42516187
2-[5-(4-bromophenyl)tetrazol-1-yl]-1-piperidin-1-ylethanone
CID 9421864
[6-amino-6-[1-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]tetrazol-5-yl]hexyl]boronic acid;hydrochloride
CID 171057962

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid?
The IUPAC name of [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid (CID 163282597) is [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid?
The canonical SMILES for [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid is NC(CCCCOB(O)O)c1nnnn1CC(=O)N1CCCC1.
What is the InChIKey of [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid?
The InChIKey is ILPADJXPOXFVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN6O4/c14-10(5-1-4-8-23-13(21)22)12-15-16-17-19(12)9-11(20)18-6-2-3-7-18/h10,21-22H,1-9,14H2.
What are the key properties of [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid?
[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid has a molecular weight of 326.17 g/mol, XLogP of -1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentoxy]boronic acid is sourced from PubChem (CID 163282597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).