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

C21H26BNO4 — CID 119009610

IUPACbenzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H26BNO4/c1-15-13-17(23-19(24)25-14-16-9-7-6-8-10-16)11-12-18(15)22-26-20(2,3)21(4,5)27-22/h6-13H,14H2,1-5H3,(H,23,24)
InChIKeyHBXOMMUBMKHJCU-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.04
Rot. Bonds4

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

benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 119009610) has the molecular formula C21H26BNO4 and a molecular weight of 367.25 g/mol. Its IUPAC name is benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID119009610
Molecular FormulaC21H26BNO4
Molecular Weight367.25 g/mol
Exact Mass367.20
IUPAC Namebenzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H26BNO4/c1-15-13-17(23-19(24)25-14-16-9-7-6-8-10-16)11-12-18(15)22-26-20(2,3)21(4,5)27-22/h6-13H,14H2,1-5H3,(H,23,24)
InChIKeyHBXOMMUBMKHJCU-UHFFFAOYSA-N
XLogP4.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]carbamate
CID 167718191
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 171823999
potassium trifluoro-[2-methyl-4-(phenylmethoxycarbonylamino)phenyl]boranuide
CID 163199251
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
[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
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 119009610) is benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is Cc1cc(NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is HBXOMMUBMKHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO4/c1-15-13-17(23-19(24)25-14-16-9-7-6-8-10-16)11-12-18(15)22-26-20(2,3)21(4,5)27-22/h6-13H,14H2,1-5H3,(H,23,24).
What are the key properties of benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 367.25 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 119009610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).