tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C49H65BN2O8 — CID 158731242

IUPACtert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1cc(-c2ccc3c(c2CC(=O)OC(C)(C)C)CCC3)ccn1.COc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Cc1ccc2c(c1CC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H25NO3.C16H22O2.C12H18BNO3/c1-21(2,3)25-20(23)13-18-16-7-5-6-14(16)8-9-17(18)15-10-11-22-19(12-15)24-4;1-11-8-9-12-6-5-7-13(12)14(11)10-15(17)18-16(2,3)4;1-11(2)12(3,4)17-13(16-11)9-6-7-14-10(8-9)15-5/h8-12H,5-7,13H2,1-4H3;8-9H,5-7,10H2,1-4H3;6-8H,1-5H3
InChIKeyILCWVUOUVHZMFD-UHFFFAOYSA-N
MW820.88 g/mol
LogP8.89
Rot. Bonds8

About tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158731242) has the molecular formula C49H65BN2O8 and a molecular weight of 820.88 g/mol. Its IUPAC name is tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Nametert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID158731242
Molecular FormulaC49H65BN2O8
Molecular Weight820.88 g/mol
Exact Mass820.48
IUPAC Nametert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCOc1cc(-c2ccc3c(c2CC(=O)OC(C)(C)C)CCC3)ccn1.COc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Cc1ccc2c(c1CC(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C21H25NO3.C16H22O2.C12H18BNO3/c1-21(2,3)25-20(23)13-18-16-7-5-6-14(16)8-9-17(18)15-10-11-22-19(12-15)24-4;1-11-8-9-12-6-5-7-13(12)14(11)10-15(17)18-16(2,3)4;1-11(2)12(3,4)17-13(16-11)9-6-7-14-10(8-9)15-5/h8-12H,5-7,13H2,1-4H3;8-9H,5-7,10H2,1-4H3;6-8H,1-5H3
InChIKeyILCWVUOUVHZMFD-UHFFFAOYSA-N
XLogP8.89
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.88
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid
CID 159404807
N-ethyl-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 155744646
N-[1-cyclopropyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
CID 153119315
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
3-(2-methoxy-4-pyridinyl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
CID 165370393
1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 170600803
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839307
tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate
CID 140780062
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158731242) is tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is COc1cc(-c2ccc3c(c2CC(=O)OC(C)(C)C)CCC3)ccn1.COc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.Cc1ccc2c(c1CC(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is ILCWVUOUVHZMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3.C16H22O2.C12H18BNO3/c1-21(2,3)25-20(23)13-18-16-7-5-6-14(16)8-9-17(18)15-10-11-22-19(12-15)24-4;1-11-8-9-12-6-5-7-13(12)14(11)10-15(17)18-16(2,3)4;1-11(2)12(3,4)17-13(16-11)9-6-7-14-10(8-9)15-5/h8-12H,5-7,13H2,1-4H3;8-9H,5-7,10H2,1-4H3;6-8H,1-5H3.
What are the key properties of tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 820.88 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;tert-butyl 2-(5-methyl-2,3-dihydro-1H-inden-4-yl)acetate;2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158731242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).