tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate

C23H37BN2O4 — CID 57374663

IUPACtert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC1CC(C)(C)OB(c2cccc(CN3CCCN(C(=O)OC(C)(C)C)CC3)c2)O1
InChIInChI=1S/C23H37BN2O4/c1-18-16-23(5,6)30-24(29-18)20-10-7-9-19(15-20)17-25-11-8-12-26(14-13-25)21(27)28-22(2,3)4/h7,9-10,15,18H,8,11-14,16-17H2,1-6H3
InChIKeyMYBPECSUBONZMY-UHFFFAOYSA-N
MW416.37 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate (PubChem CID 57374663) has the molecular formula C23H37BN2O4 and a molecular weight of 416.37 g/mol. Its IUPAC name is tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate
PubChem CID57374663
Molecular FormulaC23H37BN2O4
Molecular Weight416.37 g/mol
Exact Mass416.28
IUPAC Nametert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate
SMILESCC1CC(C)(C)OB(c2cccc(CN3CCCN(C(=O)OC(C)(C)C)CC3)c2)O1
InChIInChI=1S/C23H37BN2O4/c1-18-16-23(5,6)30-24(29-18)20-10-7-9-19(15-20)17-25-11-8-12-26(14-13-25)21(27)28-22(2,3)4/h7,9-10,15,18H,8,11-14,16-17H2,1-6H3
InChIKeyMYBPECSUBONZMY-UHFFFAOYSA-N
XLogP3.43
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 70648380
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate (CID 57374663) is tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate is CC1CC(C)(C)OB(c2cccc(CN3CCCN(C(=O)OC(C)(C)C)CC3)c2)O1.
What is the InChIKey of tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is MYBPECSUBONZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BN2O4/c1-18-16-23(5,6)30-24(29-18)20-10-7-9-19(15-20)17-25-11-8-12-26(14-13-25)21(27)28-22(2,3)4/h7,9-10,15,18H,8,11-14,16-17H2,1-6H3.
What are the key properties of tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 416.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 57374663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).