tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

C19H27BN2O5 — CID 140747680

IUPACtert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCn1c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BN2O5/c1-17(2,3)25-16(24)22-14-11-12(9-10-13(14)15(23)21(22)8)20-26-18(4,5)19(6,7)27-20/h9-11H,1-8H3
InChIKeyXUHJAVUERRXXDO-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate

tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (PubChem CID 140747680) has the molecular formula C19H27BN2O5 and a molecular weight of 374.25 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
PubChem CID140747680
Molecular FormulaC19H27BN2O5
Molecular Weight374.25 g/mol
Exact Mass374.20
IUPAC Nametert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
SMILESCn1c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27BN2O5/c1-17(2,3)25-16(24)22-14-11-12(9-10-13(14)15(23)21(22)8)20-26-18(4,5)19(6,7)27-20/h9-11H,1-8H3
InChIKeyXUHJAVUERRXXDO-UHFFFAOYSA-N
XLogP2.42
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 155662468
tert-butyl 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 164553791
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 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
CID 150005175
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645587
tert-butyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]azetidine-1-carboxylate
CID 164578951
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate (CID 140747680) is tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is Cn1c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
The InChIKey is XUHJAVUERRXXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O5/c1-17(2,3)25-16(24)22-14-11-12(9-10-13(14)15(23)21(22)8)20-26-18(4,5)19(6,7)27-20/h9-11H,1-8H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate?
tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate has a molecular weight of 374.25 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate is sourced from PubChem (CID 140747680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).