[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid

C14H20BN3O5 — CID 171482287

IUPAC[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(B(O)O)c2)C(=O)C1
InChIInChI=1S/C14H20BN3O5/c1-14(2,3)23-13(20)17-4-5-18(12(19)9-17)11-6-10(15(21)22)7-16-8-11/h6-8,21-22H,4-5,9H2,1-3H3
InChIKeyHEQSFOVCIBIBKE-UHFFFAOYSA-N
MW321.14 g/mol
LogP-0.65
Rot. Bonds2

About [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid

[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid (PubChem CID 171482287) has the molecular formula C14H20BN3O5 and a molecular weight of 321.14 g/mol. Its IUPAC name is [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid
PubChem CID171482287
Molecular FormulaC14H20BN3O5
Molecular Weight321.14 g/mol
Exact Mass321.15
IUPAC Name[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2cncc(B(O)O)c2)C(=O)C1
InChIInChI=1S/C14H20BN3O5/c1-14(2,3)23-13(20)17-4-5-18(12(19)9-17)11-6-10(15(21)22)7-16-8-11/h6-8,21-22H,4-5,9H2,1-3H3
InChIKeyHEQSFOVCIBIBKE-UHFFFAOYSA-N
XLogP-0.65
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 140876667
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
CID 163323414
[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid
CID 53216549
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
tert-butyl 2-(5-amino-3-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 171627167
tert-butyl 4-[5-(3-hydroxypyrrolidin-1-yl)-2-methylphenyl]-3-oxopiperazine-1-carboxylate
CID 68729639
tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid (CID 171482287) is [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)N1CCN(c2cncc(B(O)O)c2)C(=O)C1.
What is the InChIKey of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid?
The InChIKey is HEQSFOVCIBIBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O5/c1-14(2,3)23-13(20)17-4-5-18(12(19)9-17)11-6-10(15(21)22)7-16-8-11/h6-8,21-22H,4-5,9H2,1-3H3.
What are the key properties of [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid?
[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid has a molecular weight of 321.14 g/mol, XLogP of -0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 171482287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).