[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid

C15H25BN4O5 — CID 142754886

IUPAC[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C15H25BN4O5/c1-14(2,3)24-13(21)19-15(4)5-7-20(8-6-15)12-17-9-11(10-18-12)25-16(22)23/h9-10,22-23H,5-8H2,1-4H3,(H,19,21)
InChIKeyHHULKFLUVGUENT-UHFFFAOYSA-N
MW352.20 g/mol
LogP0.71
Rot. Bonds4

About [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid

[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid (PubChem CID 142754886) has the molecular formula C15H25BN4O5 and a molecular weight of 352.20 g/mol. Its IUPAC name is [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
PubChem CID142754886
Molecular FormulaC15H25BN4O5
Molecular Weight352.20 g/mol
Exact Mass352.19
IUPAC Name[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncc(OB(O)O)cn2)CC1
InChIInChI=1S/C15H25BN4O5/c1-14(2,3)24-13(21)19-15(4)5-7-20(8-6-15)12-17-9-11(10-18-12)25-16(22)23/h9-10,22-23H,5-8H2,1-4H3,(H,19,21)
InChIKeyHHULKFLUVGUENT-UHFFFAOYSA-N
XLogP0.71
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 175845552
tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 156805985
tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 155796581
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 175043302
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 142403906
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
methyl 3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]sulfanylpropanoate
CID 166465244

Frequently Asked Questions

What is the IUPAC name of [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The IUPAC name of [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid (CID 142754886) is [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid.
What is the SMILES notation for [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The canonical SMILES for [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid is CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(OB(O)O)cn2)CC1.
What is the InChIKey of [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
The InChIKey is HHULKFLUVGUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN4O5/c1-14(2,3)24-13(21)19-15(4)5-7-20(8-6-15)12-17-9-11(10-18-12)25-16(22)23/h9-10,22-23H,5-8H2,1-4H3,(H,19,21).
What are the key properties of [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid?
[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid has a molecular weight of 352.20 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid is sourced from PubChem (CID 142754886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).