N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide

C18H27BClNO3 — CID 154719135

IUPACN-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C18H27BClNO3/c1-16(2,3)15(22)21-14(12-8-10-13(20)11-9-12)19-23-17(4,5)18(6,7)24-19/h8-11,14H,1-7H3,(H,21,22)/t14-/m1/s1
InChIKeyLQIQCODAOMHCTO-CQSZACIVSA-N
MW351.68 g/mol
LogP4.17
Rot. Bonds3

About N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide

N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide (PubChem CID 154719135) has the molecular formula C18H27BClNO3 and a molecular weight of 351.68 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
PubChem CID154719135
Molecular FormulaC18H27BClNO3
Molecular Weight351.68 g/mol
Exact Mass351.18
IUPAC NameN-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1
InChIInChI=1S/C18H27BClNO3/c1-16(2,3)15(22)21-14(12-8-10-13(20)11-9-12)19-23-17(4,5)18(6,7)24-19/h8-11,14H,1-7H3,(H,21,22)/t14-/m1/s1
InChIKeyLQIQCODAOMHCTO-CQSZACIVSA-N
XLogP4.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.68
LogP ≤ 54.17
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-(4-chlorobenzyl)-2-ethylbutanamide
CID 882084
N-[(4-chlorophenyl)methyl]pentanamide
CID 2169936
N-((4-Chlorophenyl)methyl)acetamide
CID 42116
N-(4-Chlorobenzyl)hexanamide
CID 4092607
N-(4-Chlorobenzyl)-3-oxobutanamide
CID 957261
N-(4-chlorobenzyl)butanamide
CID 5076885
N-[(2-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 4628284
N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide
CID 154713232
N-[1-(4-chlorophenyl)ethyl]-2,2-dimethylpropanamide
CID 13769073
2,2-dimethyl-N-[1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]propanamide
CID 162416436
N-(5-Chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)cyclohexanamine
CID 56776877
1-(4-chloro-2-fluorobenzyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2(1H)-one
CID 69349183

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide (CID 154719135) is N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@@H](B1OC(C)(C)C(C)(C)O1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide?
The InChIKey is LQIQCODAOMHCTO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27BClNO3/c1-16(2,3)15(22)21-14(12-8-10-13(20)11-9-12)19-23-17(4,5)18(6,7)24-19/h8-11,14H,1-7H3,(H,21,22)/t14-/m1/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide?
N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide has a molecular weight of 351.68 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 154719135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).