[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid

C13H23BN4O5 — CID 131744195

IUPAC[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)NN1CCC(n2cc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H23BN4O5/c1-13(2,3)22-12(19)16-17-6-4-10(5-7-17)18-9-11(8-15-18)23-14(20)21/h8-10,20-21H,4-7H2,1-3H3,(H,16,19)
InChIKeyHWSOGMXVUCDLTR-UHFFFAOYSA-N
MW326.16 g/mol
LogP0.31
Rot. Bonds4

About [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid

[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid (PubChem CID 131744195) has the molecular formula C13H23BN4O5 and a molecular weight of 326.16 g/mol. Its IUPAC name is [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid.

Molecular Properties

Compound Name[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid
PubChem CID131744195
Molecular FormulaC13H23BN4O5
Molecular Weight326.16 g/mol
Exact Mass326.18
IUPAC Name[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)NN1CCC(n2cc(OB(O)O)cn2)CC1
InChIInChI=1S/C13H23BN4O5/c1-13(2,3)22-12(19)16-17-6-4-10(5-7-17)18-9-11(8-15-18)23-14(20)21/h8-10,20-21H,4-7H2,1-3H3,(H,16,19)
InChIKeyHWSOGMXVUCDLTR-UHFFFAOYSA-N
XLogP0.31
TPSA109.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 50.31
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-[4-(4-aminopyrazol-1-yl)cyclohexyl]carbamate;ethane
CID 144695482
tert-butyl N-(4-hydroxypiperidin-1-yl)carbamate;ethane
CID 144612195
tert-butyl 4-(4-propanoylpyrazol-1-yl)piperidine-1-carboxylate
CID 155207963
tert-butyl 4-[4-(propan-2-ylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104584235
tert-butyl 4-[4-(cyclopropylmethylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 104587606
tert-butyl 4-[4-(6-bromonaphthalen-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172868843
tert-butyl 4-[4-(propylamino)pyrazol-1-yl]piperidine-1-carboxylate
CID 107253321
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 124908075
tert-butyl 4-(4-azidopyrazol-1-yl)piperidine-1-carboxylate
CID 146276052
tert-butyl N-[3-(4-iodopyrazol-1-yl)cyclohexyl]carbamate
CID 118227254

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid?
The IUPAC name of [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid (CID 131744195) is [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid.
What is the SMILES notation for [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid?
The canonical SMILES for [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid is CC(C)(C)OC(=O)NN1CCC(n2cc(OB(O)O)cn2)CC1.
What is the InChIKey of [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid?
The InChIKey is HWSOGMXVUCDLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BN4O5/c1-13(2,3)22-12(19)16-17-6-4-10(5-7-17)18-9-11(8-15-18)23-14(20)21/h8-10,20-21H,4-7H2,1-3H3,(H,16,19).
What are the key properties of [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid?
[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid has a molecular weight of 326.16 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]pyrazol-4-yl]oxyboronic acid is sourced from PubChem (CID 131744195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).