N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C18H28BNO5 — CID 142623624

IUPACN-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(C)[C@@H](C)CO
InChIInChI=1S/C18H28BNO5/c1-12(11-21)20(6)16(22)14-10-13(8-9-15(14)23-7)19-24-17(2,3)18(4,5)25-19/h8-10,12,21H,11H2,1-7H3/t12-/m0/s1
InChIKeyJEQRLHCEWQSMLK-LBPRGKRZSA-N
MW349.24 g/mol
LogP1.45
Rot. Bonds5

About N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 142623624) has the molecular formula C18H28BNO5 and a molecular weight of 349.24 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID142623624
Molecular FormulaC18H28BNO5
Molecular Weight349.24 g/mol
Exact Mass349.21
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(C)[C@@H](C)CO
InChIInChI=1S/C18H28BNO5/c1-12(11-21)20(6)16(22)14-10-13(8-9-15(14)23-7)19-24-17(2,3)18(4,5)25-19/h8-10,12,21H,11H2,1-7H3/t12-/m0/s1
InChIKeyJEQRLHCEWQSMLK-LBPRGKRZSA-N
XLogP1.45
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(2-methylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166624944
1-[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylethanamine
CID 166092394
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284
ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 140927921
1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 161196453
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 68673730
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 142623624) is N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(C)[C@@H](C)CO.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is JEQRLHCEWQSMLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28BNO5/c1-12(11-21)20(6)16(22)14-10-13(8-9-15(14)23-7)19-24-17(2,3)18(4,5)25-19/h8-10,12,21H,11H2,1-7H3/t12-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 349.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-2-methoxy-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 142623624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).