[3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate

C21H31BFNO4 — CID 140840545

IUPAC[3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC(F)C1
InChIInChI=1S/C21H31BFNO4/c1-18(2,3)24-17(25)26-21(12-16(23)13-21)14-8-10-15(11-9-14)22-27-19(4,5)20(6,7)28-22/h8-11,16H,12-13H2,1-7H3,(H,24,25)
InChIKeyVNRBAENAFNRQAO-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.84
Rot. Bonds3

About [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate

[3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (PubChem CID 140840545) has the molecular formula C21H31BFNO4 and a molecular weight of 391.29 g/mol. Its IUPAC name is [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
PubChem CID140840545
Molecular FormulaC21H31BFNO4
Molecular Weight391.29 g/mol
Exact Mass391.23
IUPAC Name[3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC(F)C1
InChIInChI=1S/C21H31BFNO4/c1-18(2,3)24-17(25)26-21(12-16(23)13-21)14-8-10-15(11-9-14)22-27-19(4,5)20(6,7)28-22/h8-11,16H,12-13H2,1-7H3,(H,24,25)
InChIKeyVNRBAENAFNRQAO-UHFFFAOYSA-N
XLogP3.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
tert-butyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-yl]carbamate
CID 167722202
[3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
CID 167383485
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopentane-1-carboxylic acid
CID 75486688
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 68742134
[5-chloro-6-fluoro-3-hydroxy-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]methyl N-tert-butylcarbamate
CID 156855870
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320
tert-butyl N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]carbamate
CID 23134618
methyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 140611419
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
[3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
CID 167383686

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate (CID 140840545) is [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC(F)C1.
What is the InChIKey of [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
The InChIKey is VNRBAENAFNRQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BFNO4/c1-18(2,3)24-17(25)26-21(12-16(23)13-21)14-8-10-15(11-9-14)22-27-19(4,5)20(6,7)28-22/h8-11,16H,12-13H2,1-7H3,(H,24,25).
What are the key properties of [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate?
[3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate has a molecular weight of 391.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 140840545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).