phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C18H18BNO4 — CID 70356259

IUPACphenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESC=C1OB(c2ccc(NC(=O)Oc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C18H18BNO4/c1-13-18(2,3)24-19(23-13)14-9-11-15(12-10-14)20-17(21)22-16-7-5-4-6-8-16/h4-12H,1H2,2-3H3,(H,20,21)
InChIKeyZOKBUXUWBYGGFJ-UHFFFAOYSA-N
MW323.16 g/mol
LogP3.33
Rot. Bonds3

About phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 70356259) has the molecular formula C18H18BNO4 and a molecular weight of 323.16 g/mol. Its IUPAC name is phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID70356259
Molecular FormulaC18H18BNO4
Molecular Weight323.16 g/mol
Exact Mass323.13
IUPAC Namephenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESC=C1OB(c2ccc(NC(=O)Oc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C18H18BNO4/c1-13-18(2,3)24-19(23-13)14-9-11-15(12-10-14)20-17(21)22-16-7-5-4-6-8-16/h4-12H,1H2,2-3H3,(H,20,21)
InChIKeyZOKBUXUWBYGGFJ-UHFFFAOYSA-N
XLogP3.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.16
LogP ≤ 53.33
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

2-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-4,4-dimethyl-5-methylidene-1,3,2-dioxaborolane
CID 89097531
(2S)-N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 70646416
[4-(phenoxycarbonylamino)phenyl] 2-methylprop-2-enoate
CID 19076921
phenyl N-(4-iodophenyl)carbamate
CID 73442286
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
phenyl N-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 100913429
phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229
phenyl N-[4-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 106911564
phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
phenyl N-[4-(1-fluorocyclopropyl)phenyl]carbamate
CID 169322843
methyl N-[4-(1,5-dihydro-2,4,3-benzodioxaborepin-3-yl)phenyl]carbamate
CID 563884

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 70356259) is phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is C=C1OB(c2ccc(NC(=O)Oc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is ZOKBUXUWBYGGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO4/c1-13-18(2,3)24-19(23-13)14-9-11-15(12-10-14)20-17(21)22-16-7-5-4-6-8-16/h4-12H,1H2,2-3H3,(H,20,21).
What are the key properties of phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 323.16 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 70356259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).