[5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

C11H21BN6O3 — CID 170795367

IUPAC[5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NC1CC1
InChIInChI=1S/C11H21BN6O3/c13-9(3-1-2-6-12(20)21)11-15-16-17-18(11)7-10(19)14-8-4-5-8/h8-9,20-21H,1-7,13H2,(H,14,19)
InChIKeyBJOCFRMFISTCRL-UHFFFAOYSA-N
MW296.14 g/mol
LogP-1.41
Rot. Bonds9

About [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795367) has the molecular formula C11H21BN6O3 and a molecular weight of 296.14 g/mol. Its IUPAC name is [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795367
Molecular FormulaC11H21BN6O3
Molecular Weight296.14 g/mol
Exact Mass296.18
IUPAC Name[5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1CC(=O)NC1CC1
InChIInChI=1S/C11H21BN6O3/c13-9(3-1-2-6-12(20)21)11-15-16-17-18(11)7-10(19)14-8-4-5-8/h8-9,20-21H,1-7,13H2,(H,14,19)
InChIKeyBJOCFRMFISTCRL-UHFFFAOYSA-N
XLogP-1.41
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
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-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795367) is [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1CC(=O)NC1CC1.
What is the InChIKey of [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is BJOCFRMFISTCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BN6O3/c13-9(3-1-2-6-12(20)21)11-15-16-17-18(11)7-10(19)14-8-4-5-8/h8-9,20-21H,1-7,13H2,(H,14,19).
What are the key properties of [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 296.14 g/mol, XLogP of -1.41, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[2-(cyclopropylamino)-2-oxoethyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).