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

C21H32BNO4 — CID 58326444

IUPACtert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1
InChIInChI=1S/C21H32BNO4/c1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22/h9-12H,8,13-14H2,1-7H3,(H,23,24)
InChIKeyAYUCJBOQVMWQJD-UHFFFAOYSA-N
MW373.30 g/mol
LogP3.89
Rot. Bonds3

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

tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 58326444) has the molecular formula C21H32BNO4 and a molecular weight of 373.30 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID58326444
Molecular FormulaC21H32BNO4
Molecular Weight373.30 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1
InChIInChI=1S/C21H32BNO4/c1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22/h9-12H,8,13-14H2,1-7H3,(H,23,24)
InChIKeyAYUCJBOQVMWQJD-UHFFFAOYSA-N
XLogP3.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate
CID 167722202
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]cyclopropyl]carbamate
CID 170744351
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
CID 46856381
tert-butyl N-[1-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazol-2-yl]cyclopentyl]carbamate
CID 123242609
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate;carbanide;7-chloro-6-phenylimidazo[1,2-a]pyrimidine;1-[4-(6-phenylimidazo[1,2-a]pyrimidin-7-yl)phenyl]cyclobutan-1-amine
CID 158083240
tert-butyl N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclobutyl]carbamate
CID 175356304
tert-butyl N-[1-(3-bromo-4-fluorophenyl)cyclobutyl]carbamate
CID 129056408
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate (CID 58326444) is tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCC1.
What is the InChIKey of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is AYUCJBOQVMWQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO4/c1-18(2,3)25-17(24)23-21(13-8-14-21)15-9-11-16(12-10-15)22-26-19(4,5)20(6,7)27-22/h9-12H,8,13-14H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 373.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 58326444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).