benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate

C22H26BNO4 — CID 175136912

IUPACbenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate
SMILESCC1(C)OB(c2cccc3c2CNC3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)18-12-8-11-16-17(18)13-24-19(16)20(25)26-14-15-9-6-5-7-10-15/h5-12,19,24H,13-14H2,1-4H3
InChIKeyYGFVDSKQEKRVAD-UHFFFAOYSA-N
MW379.27 g/mol
LogP2.87
Rot. Bonds4

About benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate

benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate (PubChem CID 175136912) has the molecular formula C22H26BNO4 and a molecular weight of 379.27 g/mol. Its IUPAC name is benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate
PubChem CID175136912
Molecular FormulaC22H26BNO4
Molecular Weight379.27 g/mol
Exact Mass379.20
IUPAC Namebenzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate
SMILESCC1(C)OB(c2cccc3c2CNC3C(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)18-12-8-11-16-17(18)13-24-19(16)20(25)26-14-15-9-6-5-7-10-15/h5-12,19,24H,13-14H2,1-4H3
InChIKeyYGFVDSKQEKRVAD-UHFFFAOYSA-N
XLogP2.87
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate
CID 86692346
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 135394964
3-phenylmethoxycarbonyl-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 140621564
benzyl 4-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxylate
CID 170991882
benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide
CID 158297583
2-[2-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl acetate
CID 175894722
benzyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]carbamate
CID 118991831
benzyl (3S)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 27282144
[3-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 146673295
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
benzyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 163323617

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate?
The IUPAC name of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate (CID 175136912) is benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate.
What is the SMILES notation for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate?
The canonical SMILES for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate is CC1(C)OB(c2cccc3c2CNC3C(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate?
The InChIKey is YGFVDSKQEKRVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)18-12-8-11-16-17(18)13-24-19(16)20(25)26-14-15-9-6-5-7-10-15/h5-12,19,24H,13-14H2,1-4H3.
What are the key properties of benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate?
benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate has a molecular weight of 379.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-isoindole-1-carboxylate is sourced from PubChem (CID 175136912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).