tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate

C17H32BNO4 — CID 163711791

IUPACtert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
SMILESCC/C=C(\CCNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H32BNO4/c1-9-10-13(11-12-19-14(20)21-15(2,3)4)18-22-16(5,6)17(7,8)23-18/h10H,9,11-12H2,1-8H3,(H,19,20)/b13-10+
InChIKeyKJXHDAILKFVRBY-JLHYYAGUSA-N
MW325.26 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate

tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate (PubChem CID 163711791) has the molecular formula C17H32BNO4 and a molecular weight of 325.26 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
PubChem CID163711791
Molecular FormulaC17H32BNO4
Molecular Weight325.26 g/mol
Exact Mass325.24
IUPAC Nametert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
SMILESCC/C=C(\CCNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H32BNO4/c1-9-10-13(11-12-19-14(20)21-15(2,3)4)18-22-16(5,6)17(7,8)23-18/h10H,9,11-12H2,1-8H3,(H,19,20)/b13-10+
InChIKeyKJXHDAILKFVRBY-JLHYYAGUSA-N
XLogP3.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.87
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

tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809417
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
CID 174043370
tert-butyl N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809323
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(4-chloro-2,6-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809414
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate (CID 163711791) is tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate is CC/C=C(\CCNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate?
The InChIKey is KJXHDAILKFVRBY-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H32BNO4/c1-9-10-13(11-12-19-14(20)21-15(2,3)4)18-22-16(5,6)17(7,8)23-18/h10H,9,11-12H2,1-8H3,(H,19,20)/b13-10+.
What are the key properties of tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate?
tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate has a molecular weight of 325.26 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate is sourced from PubChem (CID 163711791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).