tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid

C22H34BNO5 — CID 67260926

IUPACtert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC1(O)CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C22H34BNO5/c1-18(2,3)24(17(25)26)22(13-21(8,27)14-22)15-9-11-16(12-10-15)23-28-19(4,5)20(6,7)29-23/h9-12,27H,13-14H2,1-8H3,(H,25,26)
InChIKeyOWGVZOKUICMLDD-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.50
Rot. Bonds3

About tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid

tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 67260926) has the molecular formula C22H34BNO5 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID67260926
Molecular FormulaC22H34BNO5
Molecular Weight403.33 g/mol
Exact Mass403.25
IUPAC Nametert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid
SMILESCC1(O)CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(N(C(=O)O)C(C)(C)C)C1
InChIInChI=1S/C22H34BNO5/c1-18(2,3)24(17(25)26)22(13-21(8,27)14-22)15-9-11-16(12-10-15)23-28-19(4,5)20(6,7)29-23/h9-12,27H,13-14H2,1-8H3,(H,25,26)
InChIKeyOWGVZOKUICMLDD-UHFFFAOYSA-N
XLogP3.50
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 75486688
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
4,4,5,5-tetramethyl-2-[4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3,2-dioxaborolane
CID 167313197
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
CID 68736833
[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid
CID 90157218
3-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]thietane 1,1-dioxide
CID 90042187

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid (CID 67260926) is tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid is CC1(O)CC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)(N(C(=O)O)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is OWGVZOKUICMLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO5/c1-18(2,3)24(17(25)26)22(13-21(8,27)14-22)15-9-11-16(12-10-15)23-28-19(4,5)20(6,7)29-23/h9-12,27H,13-14H2,1-8H3,(H,25,26).
What are the key properties of tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid?
tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 403.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67260926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).