tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

C19H30BNO5 — CID 123306848

IUPACtert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H30BNO5/c1-17(2,3)24-16(23)21-15(12-22)13-8-10-14(11-9-13)20-25-18(4,5)19(6,7)26-20/h8-11,15,22H,12H2,1-7H3,(H,21,23)
InChIKeyPXMBGSVWWPGOCQ-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 123306848) has the molecular formula C19H30BNO5 and a molecular weight of 363.26 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID123306848
Molecular FormulaC19H30BNO5
Molecular Weight363.26 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CO)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H30BNO5/c1-17(2,3)24-16(23)21-15(12-22)13-8-10-14(11-9-13)20-25-18(4,5)19(6,7)26-20/h8-11,15,22H,12H2,1-7H3,(H,21,23)
InChIKeyPXMBGSVWWPGOCQ-UHFFFAOYSA-N
XLogP2.54
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.54
H-Bond Donors ≤ 52
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-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 123306848) is tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(CO)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is PXMBGSVWWPGOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO5/c1-17(2,3)24-16(23)21-15(12-22)13-8-10-14(11-9-13)20-25-18(4,5)19(6,7)26-20/h8-11,15,22H,12H2,1-7H3,(H,21,23).
What are the key properties of tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 363.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 123306848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).