tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C22H31BFNO5 — CID 170809895

IUPACtert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1ccc(F)c(C=O)c1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H31BFNO5/c1-14-9-10-18(24)17(13-26)16(14)11-15(12-25-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-11,13H,12H2,1-8H3,(H,25,27)
InChIKeyMXPNYKRMMRVLGO-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809895) has the molecular formula C22H31BFNO5 and a molecular weight of 419.30 g/mol. Its IUPAC name is tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809895
Molecular FormulaC22H31BFNO5
Molecular Weight419.30 g/mol
Exact Mass419.23
IUPAC Nametert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1ccc(F)c(C=O)c1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H31BFNO5/c1-14-9-10-18(24)17(13-26)16(14)11-15(12-25-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-11,13H,12H2,1-8H3,(H,25,27)
InChIKeyMXPNYKRMMRVLGO-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(2-chloro-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809120
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-(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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
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-(4-fluoro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809471
6-fluoro-2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzaldehyde
CID 170801750
2,6-difluoro-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810101
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
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-(4-formyl-2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-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-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809895) is tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-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-fluoro-2-formyl-6-methylphenyl)-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-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1ccc(F)c(C=O)c1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is MXPNYKRMMRVLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BFNO5/c1-14-9-10-18(24)17(13-26)16(14)11-15(12-25-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-11,13H,12H2,1-8H3,(H,25,27).
What are the key properties of tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-fluoro-2-formyl-6-methylphenyl)-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 4.49, 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-fluoro-2-formyl-6-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).