tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate

C17H26BNO4 — CID 132539877

IUPACtert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C17H26BNO4/c1-16(2,3)23-15(20)19(6)14-9-7-13(8-10-14)18-21-11-17(4,5)12-22-18/h7-10H,11-12H2,1-6H3
InChIKeyKJABCICJNUOMCA-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate

tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate (PubChem CID 132539877) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate
PubChem CID132539877
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC Nametert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C17H26BNO4/c1-16(2,3)23-15(20)19(6)14-9-7-13(8-10-14)18-21-11-17(4,5)12-22-18/h7-10H,11-12H2,1-6H3
InChIKeyKJABCICJNUOMCA-UHFFFAOYSA-N
XLogP2.83
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carbanilic acid, N-ethyl-, ethyl ester
CID 13901
Ethyl methyl(phenyl)carbamate
CID 75802
Butyl butyl(phenyl)carbamate
CID 245417
Carbanilic acid, N-ethyl-isopropyl ester
CID 42059
N-Methylpropham
CID 18691
4-(4-tert-Butoxycarbonylpiperazinyl)phenylboronic acid, pinacol ester
CID 2795514
tert-Butyl methyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
CID 4712653
Ethyl N-n-butyl-N-phenylcarbamate
CID 230136
Carbanilic acid, N-isopentyl-, isopropyl ester
CID 51907
N-(1-Methyl-2-piperidinoethyl)carbanilic acid ethyl ester
CID 56707
Carbanilic acid, N-(2-piperidinopropyl)-, ethyl ester
CID 56819
1-Piperazinecarboxylic acid, 4-(2-(N-carboxyanilino)ethyl)-, diisopropyl ester, hydrochloride
CID 212444

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate (CID 132539877) is tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(B2OCC(C)(C)CO2)cc1.
What is the InChIKey of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate?
The InChIKey is KJABCICJNUOMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-16(2,3)23-15(20)19(6)14-9-7-13(8-10-14)18-21-11-17(4,5)12-22-18/h7-10H,11-12H2,1-6H3.
What are the key properties of tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate?
tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate has a molecular weight of 319.21 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 132539877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).