tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C22H31BClNO5 — CID 170809898

IUPACtert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(=O)c1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C22H31BClNO5/c1-14(26)15-9-10-16(18(24)12-15)11-17(13-25-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-12H,13H2,1-8H3,(H,25,27)
InChIKeyDJLGPGYXGHTKMS-UHFFFAOYSA-N
MW435.76 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809898) has the molecular formula C22H31BClNO5 and a molecular weight of 435.76 g/mol. Its IUPAC name is tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809898
Molecular FormulaC22H31BClNO5
Molecular Weight435.76 g/mol
Exact Mass435.20
IUPAC Nametert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(=O)c1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C22H31BClNO5/c1-14(26)15-9-10-16(18(24)12-15)11-17(13-25-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-12H,13H2,1-8H3,(H,25,27)
InChIKeyDJLGPGYXGHTKMS-UHFFFAOYSA-N
XLogP5.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.76
LogP ≤ 55.08
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

tert-butyl N-[3-(5-amino-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809277
tert-butyl N-[3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809134
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate
CID 170809398
tert-butyl N-[3-(4-amino-2-chloro-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809654
tert-butyl N-[3-(6-chloro-1,3-benzodioxol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809762
tert-butyl N-[3-(5-chloro-2-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809475
tert-butyl N-[3-(4-fluoro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809471
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(4-chloro-2,6-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809414
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid
CID 170810348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809898) is tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(=O)c1ccc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)c(Cl)c1.
What is the InChIKey of tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is DJLGPGYXGHTKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BClNO5/c1-14(26)15-9-10-16(18(24)12-15)11-17(13-25-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-12H,13H2,1-8H3,(H,25,27).
What are the key properties of tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 435.76 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).