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

C12H23BN6O3 — CID 170795374

IUPAC[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)N1CCCC1
InChIInChI=1S/C12H23BN6O3/c14-10(5-1-2-6-13(21)22)12-15-16-17-19(12)9-11(20)18-7-3-4-8-18/h10,21-22H,1-9,14H2
InChIKeyMEBCWZZCDMWTIW-UHFFFAOYSA-N
MW310.17 g/mol
LogP-1.06
Rot. Bonds8

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

[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795374) has the molecular formula C12H23BN6O3 and a molecular weight of 310.17 g/mol. Its IUPAC name is [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795374
Molecular FormulaC12H23BN6O3
Molecular Weight310.17 g/mol
Exact Mass310.19
IUPAC Name[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)N1CCCC1
InChIInChI=1S/C12H23BN6O3/c14-10(5-1-2-6-13(21)22)12-15-16-17-19(12)9-11(20)18-7-3-4-8-18/h10,21-22H,1-9,14H2
InChIKeyMEBCWZZCDMWTIW-UHFFFAOYSA-N
XLogP-1.06
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 5-1.06
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-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid (CID 170795374) is [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)N1CCCC1.
What is the InChIKey of [5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is MEBCWZZCDMWTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN6O3/c14-10(5-1-2-6-13(21)22)12-15-16-17-19(12)9-11(20)18-7-3-4-8-18/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]pentyl]boronic acid?
[5-amino-5-[1-(2-oxo-2-pyrrolidin-1-ylethyl)tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 310.17 g/mol, XLogP of -1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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]pentyl]boronic acid is sourced from PubChem (CID 170795374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).