tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate

C20H34BN3O4 — CID 68850405

IUPACtert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C20H34BN3O4/c1-18(2,3)26-17(25)23-15-8-10-16(11-9-15)24-13-14(12-22-24)21-27-19(4,5)20(6,7)28-21/h12-13,15-16H,8-11H2,1-7H3,(H,23,25)
InChIKeyFSQHTAHSWFVOMM-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate

tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate (PubChem CID 68850405) has the molecular formula C20H34BN3O4 and a molecular weight of 391.32 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate
PubChem CID68850405
Molecular FormulaC20H34BN3O4
Molecular Weight391.32 g/mol
Exact Mass391.26
IUPAC Nametert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C20H34BN3O4/c1-18(2,3)26-17(25)23-15-8-10-16(11-9-15)24-13-14(12-22-24)21-27-19(4,5)20(6,7)28-21/h12-13,15-16H,8-11H2,1-7H3,(H,23,25)
InChIKeyFSQHTAHSWFVOMM-UHFFFAOYSA-N
XLogP3.19
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate (CID 68850405) is tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate?
The InChIKey is FSQHTAHSWFVOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BN3O4/c1-18(2,3)26-17(25)23-15-8-10-16(11-9-15)24-13-14(12-22-24)21-27-19(4,5)20(6,7)28-21/h12-13,15-16H,8-11H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate has a molecular weight of 391.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 68850405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).