[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid

C16H22BN3O5S — CID 156888778

IUPAC[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3cc(B(O)O)sc3c2=O)CC1
InChIInChI=1S/C16H22BN3O5S/c1-16(2,3)25-15(22)19-6-4-10(5-7-19)20-9-18-11-8-12(17(23)24)26-13(11)14(20)21/h8-10,23-24H,4-7H2,1-3H3
InChIKeyBUURGYBFAKAQBW-UHFFFAOYSA-N
MW379.25 g/mol
LogP0.71
Rot. Bonds2

About [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid

[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid (PubChem CID 156888778) has the molecular formula C16H22BN3O5S and a molecular weight of 379.25 g/mol. Its IUPAC name is [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid.

Molecular Properties

Compound Name[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid
PubChem CID156888778
Molecular FormulaC16H22BN3O5S
Molecular Weight379.25 g/mol
Exact Mass379.14
IUPAC Name[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2cnc3cc(B(O)O)sc3c2=O)CC1
InChIInChI=1S/C16H22BN3O5S/c1-16(2,3)25-15(22)19-6-4-10(5-7-19)20-9-18-11-8-12(17(23)24)26-13(11)14(20)21/h8-10,23-24H,4-7H2,1-3H3
InChIKeyBUURGYBFAKAQBW-UHFFFAOYSA-N
XLogP0.71
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 11381565
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CID 11255100
tert-butyl 4-[6-(cyclopropanecarbonylamino)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 141439889
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 4-(4-hydroxy-2-oxo-1-pyridinyl)piperidine-1-carboxylate
CID 171497821
tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251
tert-butyl 4-(2-propan-2-ylimidazol-1-yl)piperidine-1-carboxylate
CID 23084185
tert-butyl 4-(2-ethylimidazol-1-yl)piperidine-1-carboxylate
CID 23084136
tert-butyl 4-[2-(2-hydroxypropan-2-yl)-4-methylimidazol-1-yl]piperidine-1-carboxylate
CID 69192840
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid?
The IUPAC name of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid (CID 156888778) is [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid.
What is the SMILES notation for [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid?
The canonical SMILES for [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid is CC(C)(C)OC(=O)N1CCC(n2cnc3cc(B(O)O)sc3c2=O)CC1.
What is the InChIKey of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid?
The InChIKey is BUURGYBFAKAQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O5S/c1-16(2,3)25-15(22)19-6-4-10(5-7-19)20-9-18-11-8-12(17(23)24)26-13(11)14(20)21/h8-10,23-24H,4-7H2,1-3H3.
What are the key properties of [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid?
[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid has a molecular weight of 379.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]boronic acid is sourced from PubChem (CID 156888778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).