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

C16H23BClNO3 — CID 122374176

IUPACN-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
SMILESCC(=O)NC(C)(B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C16H23BClNO3/c1-11(20)19-16(6,12-7-9-13(18)10-8-12)17-21-14(2,3)15(4,5)22-17/h7-10H,1-6H3,(H,19,20)
InChIKeyRHXRHOIGELVUTA-UHFFFAOYSA-N
MW323.63 g/mol
LogP3.32
Rot. Bonds3

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

N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide (PubChem CID 122374176) has the molecular formula C16H23BClNO3 and a molecular weight of 323.63 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
PubChem CID122374176
Molecular FormulaC16H23BClNO3
Molecular Weight323.63 g/mol
Exact Mass323.15
IUPAC NameN-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
SMILESCC(=O)NC(C)(B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C16H23BClNO3/c1-11(20)19-16(6,12-7-9-13(18)10-8-12)17-21-14(2,3)15(4,5)22-17/h7-10H,1-6H3,(H,19,20)
InChIKeyRHXRHOIGELVUTA-UHFFFAOYSA-N
XLogP3.32
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.63
LogP ≤ 53.32
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

N-[[2-chloro-5-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 123581899
N-[1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,2-difluoroethyl]acetamide
CID 166131149
N-[2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]acetamide
CID 176240991
N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
CID 154719135
N-[(1S)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
CID 166448079
N-[1-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
CID 122374174
N-[2-(4-chlorophenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 12771158
N-[1-(4-chlorophenyl)cyclopropyl]-2,2-dimethylpropanamide
CID 12879916
N-[1-(4-chlorophenyl)-1-methylethyl]-acrylamide
CID 18349731
tert-butyl N-[1-(4-chlorophenyl)cyclopentyl]carbamate
CID 57805511
N-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropanamide
CID 58128951
N-(3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)acetamide
CID 58464409

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide (CID 122374176) is N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide is CC(=O)NC(C)(B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
The InChIKey is RHXRHOIGELVUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BClNO3/c1-11(20)19-16(6,12-7-9-13(18)10-8-12)17-21-14(2,3)15(4,5)22-17/h7-10H,1-6H3,(H,19,20).
What are the key properties of N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide?
N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide has a molecular weight of 323.63 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide is sourced from PubChem (CID 122374176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).