tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate

C23H36BNO5 — CID 163675527

IUPACtert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2ccc(B3CCOC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C23H36BNO5/c1-21(2,3)29-20(26)25-17-14-19(15-17)28-18-10-8-16(9-11-18)24-12-13-27-22(4,5)23(6,7)30-24/h8-11,17,19H,12-15H2,1-7H3,(H,25,26)
InChIKeyJGJADBHGDMALHM-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate

tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate (PubChem CID 163675527) has the molecular formula C23H36BNO5 and a molecular weight of 417.36 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate
PubChem CID163675527
Molecular FormulaC23H36BNO5
Molecular Weight417.36 g/mol
Exact Mass417.27
IUPAC Nametert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Oc2ccc(B3CCOC(C)(C)C(C)(C)O3)cc2)C1
InChIInChI=1S/C23H36BNO5/c1-21(2,3)29-20(26)25-17-14-19(15-17)28-18-10-8-16(9-11-18)24-12-13-27-22(4,5)23(6,7)30-24/h8-11,17,19H,12-15H2,1-7H3,(H,25,26)
InChIKeyJGJADBHGDMALHM-UHFFFAOYSA-N
XLogP3.92
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate with MolForge

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Related Compounds

bis(tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate);bis(tert-butyl N-[(2R,3S,5S)-2-(2,5-difluorophenyl)-5-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]azetidin-1-yl]oxan-3-yl]carbamate)
CID 167708986
tert-butyl N-[(3S)-2-(2,5-difluorophenyl)-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidin-1-yl]oxan-3-yl]carbamate
CID 175619297
tert-butyl N-[(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[(3S)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyrrolidin-1-yl]oxan-3-yl]carbamate
CID 164848916
tert-butyl N-[(1S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-3-en-1-yl]carbamate
CID 164585672
tert-butyl N-[4-(4-formylphenoxy)cyclohexyl]carbamate
CID 164574099
tert-butyl N-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]azetidin-3-yl]carbamate
CID 175419835
ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxybenzoate
CID 165143858
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-[3-[4-[2-[4-[5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-2-yl]oxyphenyl]propan-2-yl]phenoxy]cyclobutyl]carbamate
CID 175849399
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
tert-butyl N-[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 140875269
tert-butyl N-[(1R,3R)-3-[(6-bromo-3-pyridinyl)oxy]cyclopentyl]carbamate
CID 169188311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate (CID 163675527) is tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Oc2ccc(B3CCOC(C)(C)C(C)(C)O3)cc2)C1.
What is the InChIKey of tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate?
The InChIKey is JGJADBHGDMALHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BNO5/c1-21(2,3)29-20(26)25-17-14-19(15-17)28-18-10-8-16(9-11-18)24-12-13-27-22(4,5)23(6,7)30-24/h8-11,17,19H,12-15H2,1-7H3,(H,25,26).
What are the key properties of tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate?
tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate has a molecular weight of 417.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)phenoxy]cyclobutyl]carbamate is sourced from PubChem (CID 163675527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).