N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide

C16H24BNO3 — CID 166448079

IUPACN-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
SMILESCC(=O)N[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H24BNO3/c1-12(19)18-16(6,13-10-8-7-9-11-13)17-20-14(2,3)15(4,5)21-17/h7-11H,1-6H3,(H,18,19)/t16-/m0/s1
InChIKeyBAPDEKNFXLWTRJ-INIZCTEOSA-N
MW289.18 g/mol
LogP2.67
Rot. Bonds3

About N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide

N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide (PubChem CID 166448079) has the molecular formula C16H24BNO3 and a molecular weight of 289.18 g/mol. Its IUPAC name is N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
PubChem CID166448079
Molecular FormulaC16H24BNO3
Molecular Weight289.18 g/mol
Exact Mass289.18
IUPAC NameN-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
SMILESCC(=O)N[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C16H24BNO3/c1-12(19)18-16(6,13-10-8-7-9-11-13)17-20-14(2,3)15(4,5)21-17/h7-11H,1-6H3,(H,18,19)/t16-/m0/s1
InChIKeyBAPDEKNFXLWTRJ-INIZCTEOSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
Tert-butyl(((4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl))amine
CID 56737687
5-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one
CID 59166168
tert-butyl N-(1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropyl)carbamate
CID 59166267
(S)-tert-butyl (1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)carbamate
CID 67451913
N-(2-phenylpropan-2-yl)acetamide
CID 10749810
2-(N-Cyclopropylaminomethyl)phenylboronic acid, pinacol ester
CID 46739236
N-tert-butyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 53217179
4-(Cyclohexyl)aminomethyl phenyl boronic acid pinacol ester
CID 71306493
Propyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
CID 137951537
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
CID 154713232
2,2,2-trifluoro-N-[(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 155929581

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
The IUPAC name of N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide (CID 166448079) is N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide is CC(=O)N[C@](C)(B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
The InChIKey is BAPDEKNFXLWTRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24BNO3/c1-12(19)18-16(6,13-10-8-7-9-11-13)17-20-14(2,3)15(4,5)21-17/h7-11H,1-6H3,(H,18,19)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide has a molecular weight of 289.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide is sourced from PubChem (CID 166448079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).