[4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid

C18H21BClNO3 — CID 99738087

IUPAC[4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C18H21BClNO3/c1-18(2,3)21(12-13-7-5-4-6-8-13)17(22)14-9-10-15(19(23)24)16(20)11-14/h4-11,23-24H,12H2,1-3H3
InChIKeyPAYZLWMEVWUCGM-UHFFFAOYSA-N
MW345.64 g/mol
LogP2.46
Rot. Bonds4

About [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid

[4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid (PubChem CID 99738087) has the molecular formula C18H21BClNO3 and a molecular weight of 345.64 g/mol. Its IUPAC name is [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid.

Molecular Properties

Compound Name[4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid
PubChem CID99738087
Molecular FormulaC18H21BClNO3
Molecular Weight345.64 g/mol
Exact Mass345.13
IUPAC Name[4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(B(O)O)c(Cl)c1
InChIInChI=1S/C18H21BClNO3/c1-18(2,3)21(12-13-7-5-4-6-8-13)17(22)14-9-10-15(19(23)24)16(20)11-14/h4-11,23-24H,12H2,1-3H3
InChIKeyPAYZLWMEVWUCGM-UHFFFAOYSA-N
XLogP2.46
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.64
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid?
The IUPAC name of [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid (CID 99738087) is [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid.
What is the SMILES notation for [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid?
The canonical SMILES for [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid is CC(C)(C)N(Cc1ccccc1)C(=O)c1ccc(B(O)O)c(Cl)c1.
What is the InChIKey of [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid?
The InChIKey is PAYZLWMEVWUCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BClNO3/c1-18(2,3)21(12-13-7-5-4-6-8-13)17(22)14-9-10-15(19(23)24)16(20)11-14/h4-11,23-24H,12H2,1-3H3.
What are the key properties of [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid?
[4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid has a molecular weight of 345.64 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid is sourced from PubChem (CID 99738087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).