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

C22H34BNO5 — CID 167722202

IUPACtert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCOCC1
InChIInChI=1S/C22H34BNO5/c1-19(2,3)27-18(25)24-22(12-14-26-15-13-22)16-8-10-17(11-9-16)23-28-20(4,5)21(6,7)29-23/h8-11H,12-15H2,1-7H3,(H,24,25)
InChIKeyVQJSGJVVKMERGH-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.52
Rot. Bonds3

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

tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate (PubChem CID 167722202) has the molecular formula C22H34BNO5 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate
PubChem CID167722202
Molecular FormulaC22H34BNO5
Molecular Weight403.33 g/mol
Exact Mass403.25
IUPAC Nametert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCOCC1
InChIInChI=1S/C22H34BNO5/c1-19(2,3)27-18(25)24-22(12-14-26-15-13-22)16-8-10-17(11-9-16)23-28-20(4,5)21(6,7)29-23/h8-11H,12-15H2,1-7H3,(H,24,25)
InChIKeyVQJSGJVVKMERGH-UHFFFAOYSA-N
XLogP3.52
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
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-bromophenyl)cyclopropyl]carbamate
CID 53216208
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-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carbonyl]amino]cyclopropyl]benzoate
CID 163364914
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]benzoate
CID 118564830
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
CID 159025030
CID 159025030
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate (CID 167722202) is tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCOCC1.
What is the InChIKey of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate?
The InChIKey is VQJSGJVVKMERGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO5/c1-19(2,3)27-18(25)24-22(12-14-26-15-13-22)16-8-10-17(11-9-16)23-28-20(4,5)21(6,7)29-23/h8-11H,12-15H2,1-7H3,(H,24,25).
What are the key properties of tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate?
tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate has a molecular weight of 403.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate is sourced from PubChem (CID 167722202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).