tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate

C17H28BNO4S — CID 66591310

IUPACtert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate
SMILESCN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28BNO4S/c1-15(2,3)21-14(20)19(8)10-13-9-12(11-24-13)18-22-16(4,5)17(6,7)23-18/h9,11H,10H2,1-8H3
InChIKeyXEDYZZJGULRRAR-UHFFFAOYSA-N
MW353.29 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate

tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate (PubChem CID 66591310) has the molecular formula C17H28BNO4S and a molecular weight of 353.29 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate
PubChem CID66591310
Molecular FormulaC17H28BNO4S
Molecular Weight353.29 g/mol
Exact Mass353.18
IUPAC Nametert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate
SMILESCN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H28BNO4S/c1-15(2,3)21-14(20)19(8)10-13-9-12(11-24-13)18-22-16(4,5)17(6,7)23-18/h9,11H,10H2,1-8H3
InChIKeyXEDYZZJGULRRAR-UHFFFAOYSA-N
XLogP3.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate (CID 66591310) is tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate is CN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate?
The InChIKey is XEDYZZJGULRRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO4S/c1-15(2,3)21-14(20)19(8)10-13-9-12(11-24-13)18-22-16(4,5)17(6,7)23-18/h9,11H,10H2,1-8H3.
What are the key properties of tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate has a molecular weight of 353.29 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methyl]carbamate is sourced from PubChem (CID 66591310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).