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

C27H44BN3O4 — CID 140760059

IUPACtert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H44BN3O4/c1-25(2,3)33-24(32)29-22-14-13-20(28-34-26(4,5)27(6,7)35-28)19-23(22)31-17-15-30(16-18-31)21-11-9-8-10-12-21/h13-14,19,21H,8-12,15-18H2,1-7H3,(H,29,32)
InChIKeyZBCLALOEEBFUDB-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.79
Rot. Bonds4

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

tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 140760059) has the molecular formula C27H44BN3O4 and a molecular weight of 485.48 g/mol. Its IUPAC name is tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID140760059
Molecular FormulaC27H44BN3O4
Molecular Weight485.48 g/mol
Exact Mass485.34
IUPAC Nametert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C27H44BN3O4/c1-25(2,3)33-24(32)29-22-14-13-20(28-34-26(4,5)27(6,7)35-28)19-23(22)31-17-15-30(16-18-31)21-11-9-8-10-12-21/h13-14,19,21H,8-12,15-18H2,1-7H3,(H,29,32)
InChIKeyZBCLALOEEBFUDB-UHFFFAOYSA-N
XLogP4.79
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate
CID 140760038
tert-butyl N-[2-amino-5-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamate
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tert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 91048658
tert-butyl 4-[2-(methylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760048
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 13007804
tert-butyl N-[(1R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 155905141
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 101457178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 140760059) is tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1N1CCN(C2CCCCC2)CC1.
What is the InChIKey of tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is ZBCLALOEEBFUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BN3O4/c1-25(2,3)33-24(32)29-22-14-13-20(28-34-26(4,5)27(6,7)35-28)19-23(22)31-17-15-30(16-18-31)21-11-9-8-10-12-21/h13-14,19,21H,8-12,15-18H2,1-7H3,(H,29,32).
What are the key properties of tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 485.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 140760059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).