tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate

C20H31BN2O4 — CID 70648380

IUPACtert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OCC(C)(C)O3)cc2)CC1
InChIInChI=1S/C20H31BN2O4/c1-19(2,3)26-18(24)23-12-10-22(11-13-23)14-16-6-8-17(9-7-16)21-25-15-20(4,5)27-21/h6-9H,10-15H2,1-5H3
InChIKeyVUNZFWCJFSSJFT-UHFFFAOYSA-N
MW374.29 g/mol
LogP2.26
Rot. Bonds3

About tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 70648380) has the molecular formula C20H31BN2O4 and a molecular weight of 374.29 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID70648380
Molecular FormulaC20H31BN2O4
Molecular Weight374.29 g/mol
Exact Mass374.24
IUPAC Nametert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OCC(C)(C)O3)cc2)CC1
InChIInChI=1S/C20H31BN2O4/c1-19(2,3)26-18(24)23-12-10-22(11-13-23)14-16-6-8-17(9-7-16)21-25-15-20(4,5)27-21/h6-9H,10-15H2,1-5H3
InChIKeyVUNZFWCJFSSJFT-UHFFFAOYSA-N
XLogP2.26
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 9-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 169095108
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169095105
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[[3-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 57374663
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 4-[[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 157379950
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate (CID 70648380) is tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OCC(C)(C)O3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VUNZFWCJFSSJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O4/c1-19(2,3)26-18(24)23-12-10-22(11-13-23)14-16-6-8-17(9-7-16)21-25-15-20(4,5)27-21/h6-9H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 374.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 70648380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).