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

C24H32BNO4 — CID 169109649

IUPACbenzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
SMILESCC1(C)OB(c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)21-15-13-19(14-16-21)10-8-9-17-26-22(27)28-18-20-11-6-5-7-12-20/h5-7,11-16H,8-10,17-18H2,1-4H3,(H,26,27)
InChIKeyJUISVXHMNSDHNE-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.23
Rot. Bonds8

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

benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate (PubChem CID 169109649) has the molecular formula C24H32BNO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
PubChem CID169109649
Molecular FormulaC24H32BNO4
Molecular Weight409.34 g/mol
Exact Mass409.24
IUPAC Namebenzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
SMILESCC1(C)OB(c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)21-15-13-19(14-16-21)10-8-9-17-26-22(27)28-18-20-11-6-5-7-12-20/h5-7,11-16H,8-10,17-18H2,1-4H3,(H,26,27)
InChIKeyJUISVXHMNSDHNE-UHFFFAOYSA-N
XLogP4.23
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
benzyl N-[4-[4-(3-hydroxypropoxy)phenyl]butyl]carbamate
CID 11581231
[2-oxo-2-[3-[4-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]phenyl]propylamino]ethyl] acetate
CID 177101921
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
2-phenylethyl N-(4-phenylbutyl)carbamate
CID 23058488
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
CID 177141204
benzyl N-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]oxetan-3-yl]carbamate
CID 68672477

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate (CID 169109649) is benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate is CC1(C)OB(c2ccc(CCCCNC(=O)OCc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
The InChIKey is JUISVXHMNSDHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO4/c1-23(2)24(3,4)30-25(29-23)21-15-13-19(14-16-21)10-8-9-17-26-22(27)28-18-20-11-6-5-7-12-20/h5-7,11-16H,8-10,17-18H2,1-4H3,(H,26,27).
What are the key properties of benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate?
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate has a molecular weight of 409.34 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate is sourced from PubChem (CID 169109649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).