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

C22H31BFNO5 — CID 170809897

IUPACtert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(=O)c1cc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C22H31BFNO5/c1-14(26)17-12-15(9-10-18(17)24)11-16(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)
InChIKeyRLNSBEORIUJTHQ-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.57
Rot. Bonds5

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

tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809897) has the molecular formula C22H31BFNO5 and a molecular weight of 419.30 g/mol. Its IUPAC name is tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809897
Molecular FormulaC22H31BFNO5
Molecular Weight419.30 g/mol
Exact Mass419.23
IUPAC Nametert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(=O)c1cc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C22H31BFNO5/c1-14(26)17-12-15(9-10-18(17)24)11-16(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)
InChIKeyRLNSBEORIUJTHQ-UHFFFAOYSA-N
XLogP4.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(3-acetyl-4-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810016
tert-butyl N-[3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116
tert-butyl N-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809873
tert-butyl N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810517
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-(2-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809125
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
tert-butyl N-[3-(4-amino-3-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810474
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-(2,6-difluoro-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809542
tert-butyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809897) is tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-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-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(=O)c1cc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)ccc1F.
What is the InChIKey of tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is RLNSBEORIUJTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BFNO5/c1-14(26)17-12-15(9-10-18(17)24)11-16(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-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 419.30 g/mol, XLogP of 4.57, 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-(3-acetyl-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).