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

C22H28BNO4 — CID 162725056

IUPACbenzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H28BNO4/c1-16-13-19(23-27-21(2,3)22(4,5)28-23)12-11-18(16)14-24-20(25)26-15-17-9-7-6-8-10-17/h6-13H,14-15H2,1-5H3,(H,24,25)
InChIKeyCSNGZNQYCWZUQC-UHFFFAOYSA-N
MW381.28 g/mol
LogP3.72
Rot. Bonds5

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

benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 162725056) has the molecular formula C22H28BNO4 and a molecular weight of 381.28 g/mol. Its IUPAC name is benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
PubChem CID162725056
Molecular FormulaC22H28BNO4
Molecular Weight381.28 g/mol
Exact Mass381.21
IUPAC Namebenzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OCc1ccccc1
InChIInChI=1S/C22H28BNO4/c1-16-13-19(23-27-21(2,3)22(4,5)28-23)12-11-18(16)14-24-20(25)26-15-17-9-7-6-8-10-17/h6-13H,14-15H2,1-5H3,(H,24,25)
InChIKeyCSNGZNQYCWZUQC-UHFFFAOYSA-N
XLogP3.72
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
(2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 162725371
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enyl]carbamate
CID 170813729
5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 162725070
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168880515

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 162725056) is benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
The InChIKey is CSNGZNQYCWZUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BNO4/c1-16-13-19(23-27-21(2,3)22(4,5)28-23)12-11-18(16)14-24-20(25)26-15-17-9-7-6-8-10-17/h6-13H,14-15H2,1-5H3,(H,24,25).
What are the key properties of benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate?
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 381.28 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 162725056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).