tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine

C21H38BN3O4 — CID 175279359

IUPACtert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine
SMILESCC(C)(C)OC=O.Cc1c(B2OCC(C)(C)C(C)(C)O2)cnn1C1CCNCC1
InChIInChI=1S/C16H28BN3O2.C5H10O2/c1-12-14(10-19-20(12)13-6-8-18-9-7-13)17-21-11-15(2,3)16(4,5)22-17;1-5(2,3)7-4-6/h10,13,18H,6-9,11H2,1-5H3;4H,1-3H3
InChIKeyOOHNPLFPNFQBKX-UHFFFAOYSA-N
MW407.36 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine

tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine (PubChem CID 175279359) has the molecular formula C21H38BN3O4 and a molecular weight of 407.36 g/mol. Its IUPAC name is tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine.

Molecular Properties

Compound Nametert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine
PubChem CID175279359
Molecular FormulaC21H38BN3O4
Molecular Weight407.36 g/mol
Exact Mass407.30
IUPAC Nametert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine
SMILESCC(C)(C)OC=O.Cc1c(B2OCC(C)(C)C(C)(C)O2)cnn1C1CCNCC1
InChIInChI=1S/C16H28BN3O2.C5H10O2/c1-12-14(10-19-20(12)13-6-8-18-9-7-13)17-21-11-15(2,3)16(4,5)22-17;1-5(2,3)7-4-6/h10,13,18H,6-9,11H2,1-5H3;4H,1-3H3
InChIKeyOOHNPLFPNFQBKX-UHFFFAOYSA-N
XLogP2.62
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine?
The IUPAC name of tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine (CID 175279359) is tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine.
What is the SMILES notation for tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine?
The canonical SMILES for tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine is CC(C)(C)OC=O.Cc1c(B2OCC(C)(C)C(C)(C)O2)cnn1C1CCNCC1.
What is the InChIKey of tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine?
The InChIKey is OOHNPLFPNFQBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BN3O2.C5H10O2/c1-12-14(10-19-20(12)13-6-8-18-9-7-13)17-21-11-15(2,3)16(4,5)22-17;1-5(2,3)7-4-6/h10,13,18H,6-9,11H2,1-5H3;4H,1-3H3.
What are the key properties of tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine?
tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine has a molecular weight of 407.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine is sourced from PubChem (CID 175279359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).