tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate

C18H26BN3O4 — CID 130121060

IUPACtert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c2cn[nH]c2c1
InChIInChI=1S/C18H26BN3O4/c1-16(2,3)24-15(23)21-11-8-13(12-10-20-22-14(12)9-11)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3,(H,20,22)(H,21,23)
InChIKeyDKKUATWLUMSEFC-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate

tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate (PubChem CID 130121060) has the molecular formula C18H26BN3O4 and a molecular weight of 359.24 g/mol. Its IUPAC name is tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate
PubChem CID130121060
Molecular FormulaC18H26BN3O4
Molecular Weight359.24 g/mol
Exact Mass359.20
IUPAC Nametert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c2cn[nH]c2c1
InChIInChI=1S/C18H26BN3O4/c1-16(2,3)24-15(23)21-11-8-13(12-10-20-22-14(12)9-11)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3,(H,20,22)(H,21,23)
InChIKeyDKKUATWLUMSEFC-UHFFFAOYSA-N
XLogP3.21
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398510
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 53398375
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate
CID 68889492
tert-butyl N-[2,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 170903285
tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 15553237
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548
tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 176894691
tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 177164578
tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
CID 131747412
tert-butyl N-[6-bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 74788470

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate (CID 130121060) is tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c2cn[nH]c2c1.
What is the InChIKey of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate?
The InChIKey is DKKUATWLUMSEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BN3O4/c1-16(2,3)24-15(23)21-11-8-13(12-10-20-22-14(12)9-11)19-25-17(4,5)18(6,7)26-19/h8-10H,1-7H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate?
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate has a molecular weight of 359.24 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-6-yl]carbamate is sourced from PubChem (CID 130121060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).