benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

C19H25BO4 — CID 163323617

IUPACbenzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC1(C)OB(C23CC(C(=O)OCc4ccccc4)(C2)C3)OC1(C)C
InChIInChI=1S/C19H25BO4/c1-16(2)17(3,4)24-20(23-16)19-11-18(12-19,13-19)15(21)22-10-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyVSJIRFPFKGMSJE-UHFFFAOYSA-N
MW328.22 g/mol
LogP3.75
Rot. Bonds4

About benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate

benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 163323617) has the molecular formula C19H25BO4 and a molecular weight of 328.22 g/mol. Its IUPAC name is benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID163323617
Molecular FormulaC19H25BO4
Molecular Weight328.22 g/mol
Exact Mass328.18
IUPAC Namebenzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCC1(C)OB(C23CC(C(=O)OCc4ccccc4)(C2)C3)OC1(C)C
InChIInChI=1S/C19H25BO4/c1-16(2)17(3,4)24-20(23-16)19-11-18(12-19,13-19)15(21)22-10-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyVSJIRFPFKGMSJE-UHFFFAOYSA-N
XLogP3.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]acetate
CID 58195019
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
CID 146204157
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 165115895
benzyl 2-(benzenesulfonyl)-2-fluoro-1-methylcyclopropane-1-carboxylate
CID 102232908
benzyl (4S)-4-methyl-2-oxo-1,3-dioxolane-4-carboxylate
CID 67253255
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
CID 153335198
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate (CID 163323617) is benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is CC1(C)OB(C23CC(C(=O)OCc4ccccc4)(C2)C3)OC1(C)C.
What is the InChIKey of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is VSJIRFPFKGMSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO4/c1-16(2)17(3,4)24-20(23-16)19-11-18(12-19,13-19)15(21)22-10-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3.
What are the key properties of benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate?
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 328.22 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 163323617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).