tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C21H33BN2O6 — CID 13007804

IUPACtert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC1(C)COB(c2ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c2)OC1
InChIInChI=1S/C21H33BN2O6/c1-19(2,3)29-17(25)23-15-10-9-14(22-27-12-21(7,8)13-28-22)11-16(15)24-18(26)30-20(4,5)6/h9-11H,12-13H2,1-8H3,(H,23,25)(H,24,26)
InChIKeyXRHCWUUKRQUUFD-UHFFFAOYSA-N
MW420.32 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 13007804) has the molecular formula C21H33BN2O6 and a molecular weight of 420.32 g/mol. Its IUPAC name is tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
PubChem CID13007804
Molecular FormulaC21H33BN2O6
Molecular Weight420.32 g/mol
Exact Mass420.24
IUPAC Nametert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC1(C)COB(c2ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c2)OC1
InChIInChI=1S/C21H33BN2O6/c1-19(2,3)29-17(25)23-15-10-9-14(22-27-12-21(7,8)13-28-22)11-16(15)24-18(26)30-20(4,5)6/h9-11H,12-13H2,1-8H3,(H,23,25)(H,24,26)
InChIKeyXRHCWUUKRQUUFD-UHFFFAOYSA-N
XLogP4.15
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate
CID 132539877
tert-butyl 6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)naphthalene-1-carboxylate
CID 122374191
tert-butyl N-(4-bromo-3-methylphenyl)carbamate;tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-methylphenyl]carbamate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 159017479
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-[3-[[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]methylamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11017061
tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 140760059
tert-butyl N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 146169782
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-7-fluoro-3-isocyano-1-benzothiophen-2-yl]carbamate
CID 171454093
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-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 13007804) is tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is CC1(C)COB(c2ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c2)OC1.
What is the InChIKey of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The InChIKey is XRHCWUUKRQUUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O6/c1-19(2,3)29-17(25)23-15-10-9-14(22-27-12-21(7,8)13-28-22)11-16(15)24-18(26)30-20(4,5)6/h9-11H,12-13H2,1-8H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 420.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 13007804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).