benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate

C24H30BNO6 — CID 68672477

IUPACbenzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate
SMILESCC1(C)OB(c2ccc(OCC3(NC(=O)OCc4ccccc4)COC3)cc2)OC1(C)C
InChIInChI=1S/C24H30BNO6/c1-22(2)23(3,4)32-25(31-22)19-10-12-20(13-11-19)30-17-24(15-28-16-24)26-21(27)29-14-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3,(H,26,27)
InChIKeySWOCWGVBBJOOMG-UHFFFAOYSA-N
MW439.32 g/mol
LogP3.06
Rot. Bonds7

About benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate

benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate (PubChem CID 68672477) has the molecular formula C24H30BNO6 and a molecular weight of 439.32 g/mol. Its IUPAC name is benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate
PubChem CID68672477
Molecular FormulaC24H30BNO6
Molecular Weight439.32 g/mol
Exact Mass439.22
IUPAC Namebenzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate
SMILESCC1(C)OB(c2ccc(OCC3(NC(=O)OCc4ccccc4)COC3)cc2)OC1(C)C
InChIInChI=1S/C24H30BNO6/c1-22(2)23(3,4)32-25(31-22)19-10-12-20(13-11-19)30-17-24(15-28-16-24)26-21(27)29-14-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3,(H,26,27)
InChIKeySWOCWGVBBJOOMG-UHFFFAOYSA-N
XLogP3.06
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 171823999
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pent-4-en-2-yl] N-benzylcarbamate
CID 175149177
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-[bis[(2-methyl-1-phenylpropan-2-yl)oxy]methyl]phenyl]carbamate
CID 56929963

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate?
The IUPAC name of benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate (CID 68672477) is benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate is CC1(C)OB(c2ccc(OCC3(NC(=O)OCc4ccccc4)COC3)cc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate?
The InChIKey is SWOCWGVBBJOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BNO6/c1-22(2)23(3,4)32-25(31-22)19-10-12-20(13-11-19)30-17-24(15-28-16-24)26-21(27)29-14-18-8-6-5-7-9-18/h5-13H,14-17H2,1-4H3,(H,26,27).
What are the key properties of benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate?
benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate has a molecular weight of 439.32 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 68672477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).