2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate

C17H29BN2O4S — CID 91398972

IUPAC2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)C(C)(C)OC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H29BN2O4S/c1-14(2,3)15(4,5)22-13(21)20-12-19-10-11(25-12)18-23-16(6,7)17(8,9)24-18/h10H,1-9H3,(H,19,20,21)
InChIKeyLTWXTIUFFDESSX-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.82
Rot. Bonds3

About 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate

2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate (PubChem CID 91398972) has the molecular formula C17H29BN2O4S and a molecular weight of 368.31 g/mol. Its IUPAC name is 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Name2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
PubChem CID91398972
Molecular FormulaC17H29BN2O4S
Molecular Weight368.31 g/mol
Exact Mass368.19
IUPAC Name2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)C(C)(C)OC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C17H29BN2O4S/c1-14(2,3)15(4,5)22-13(21)20-12-19-10-11(25-12)18-23-16(6,7)17(8,9)24-18/h10H,1-9H3,(H,19,20,21)
InChIKeyLTWXTIUFFDESSX-UHFFFAOYSA-N
XLogP3.82
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate (CID 91398972) is 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate is CC(C)(C)C(C)(C)OC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is LTWXTIUFFDESSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O4S/c1-14(2,3)15(4,5)22-13(21)20-12-19-10-11(25-12)18-23-16(6,7)17(8,9)24-18/h10H,1-9H3,(H,19,20,21).
What are the key properties of 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate?
2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 368.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylbutan-2-yl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 91398972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).