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

C20H27BCl3NO4 — CID 170809398

IUPACtert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc(Cl)cc(Cl)c1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H27BCl3NO4/c1-18(2,3)27-17(26)25-11-13(21-28-19(4,5)20(6,7)29-21)8-12-9-14(22)10-15(23)16(12)24/h8-10H,11H2,1-7H3,(H,25,26)
InChIKeyBCQBYGBUJAAJRN-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.19
Rot. Bonds4

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

tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate (PubChem CID 170809398) has the molecular formula C20H27BCl3NO4 and a molecular weight of 462.61 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate
PubChem CID170809398
Molecular FormulaC20H27BCl3NO4
Molecular Weight462.61 g/mol
Exact Mass461.11
IUPAC Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc(Cl)cc(Cl)c1Cl)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H27BCl3NO4/c1-18(2,3)27-17(26)25-11-13(21-28-19(4,5)20(6,7)29-21)8-12-9-14(22)10-15(23)16(12)24/h8-10H,11H2,1-7H3,(H,25,26)
InChIKeyBCQBYGBUJAAJRN-UHFFFAOYSA-N
XLogP6.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809539
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-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
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-(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-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809680
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-[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-(4-acetyl-2-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809898
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-(4-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809224
tert-butyl N-[3-(4-amino-3-chloro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cc(Cl)cc(Cl)c1Cl)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate?
The InChIKey is BCQBYGBUJAAJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BCl3NO4/c1-18(2,3)27-17(26)25-11-13(21-28-19(4,5)20(6,7)29-21)8-12-9-14(22)10-15(23)16(12)24/h8-10H,11H2,1-7H3,(H,25,26).
What are the key properties of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate?
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate has a molecular weight of 462.61 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).