[4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid

C15H19BN2O4 — CID 10590442

IUPAC[4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid
SMILESO=C1NC(=O)C2(CC(CCCc3ccc(B(O)O)cc3)C2)N1
InChIInChI=1S/C15H19BN2O4/c19-13-15(18-14(20)17-13)8-11(9-15)3-1-2-10-4-6-12(7-5-10)16(21)22/h4-7,11,21-22H,1-3,8-9H2,(H2,17,18,19,20)
InChIKeyFDGZZWQOZBGGJK-UHFFFAOYSA-N
MW302.14 g/mol
LogP-0.32
Rot. Bonds5

About [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid

[4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid (PubChem CID 10590442) has the molecular formula C15H19BN2O4 and a molecular weight of 302.14 g/mol. Its IUPAC name is [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid
PubChem CID10590442
Molecular FormulaC15H19BN2O4
Molecular Weight302.14 g/mol
Exact Mass302.14
IUPAC Name[4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid
SMILESO=C1NC(=O)C2(CC(CCCc3ccc(B(O)O)cc3)C2)N1
InChIInChI=1S/C15H19BN2O4/c19-13-15(18-14(20)17-13)8-11(9-15)3-1-2-10-4-6-12(7-5-10)16(21)22/h4-7,11,21-22H,1-3,8-9H2,(H2,17,18,19,20)
InChIKeyFDGZZWQOZBGGJK-UHFFFAOYSA-N
XLogP-0.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,6,6-tetramethyl-4-[3-[4-[4-[3-(2,2,6,6-tetramethylpiperidin-4-yl)propyl]phenyl]phenyl]propyl]piperidine
CID 118102539
[4-(3-bromopropyl)phenyl]boronic acid
CID 155897994
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
1-(3-cyclopentylpropyl)-4-methylbenzene
CID 149264652
[4-[2-(5-methyl-2,3-dihydropyrrol-1-yl)ethyl]phenyl]boronic acid
CID 67218801
2,4-dioxo-N-(4-propylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 138005736
8-[3-(4-ethoxyphenyl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56798699
5-[3-(4-fluorophenyl)propyl]-3-methylcyclohex-2-en-1-one
CID 144623961
5-[3-(4-hydroxyphenyl)propyl]imidazolidine-2,4-dione
CID 140970561
[4-(2-oxopropyl)phenyl]boronic acid
CID 74788275
[4-(2-methylperoxyethyl)phenyl]boronic acid
CID 140869008

Frequently Asked Questions

What is the IUPAC name of [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid?
The IUPAC name of [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid (CID 10590442) is [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid.
What is the SMILES notation for [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid?
The canonical SMILES for [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid is O=C1NC(=O)C2(CC(CCCc3ccc(B(O)O)cc3)C2)N1.
What is the InChIKey of [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid?
The InChIKey is FDGZZWQOZBGGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O4/c19-13-15(18-14(20)17-13)8-11(9-15)3-1-2-10-4-6-12(7-5-10)16(21)22/h4-7,11,21-22H,1-3,8-9H2,(H2,17,18,19,20).
What are the key properties of [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid?
[4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid has a molecular weight of 302.14 g/mol, XLogP of -0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(6,8-dioxo-5,7-diazaspiro[3.4]octan-2-yl)propyl]phenyl]boronic acid is sourced from PubChem (CID 10590442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).