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

C22H32BN3O4 — CID 170809776

IUPACtert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1[nH]nc2cc(C=C(CNC(=O)OC(C)(C)C)B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C22H32BN3O4/c1-14-17-10-9-15(12-18(17)26-25-14)11-16(13-24-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-12H,13H2,1-8H3,(H,24,27)(H,25,26)
InChIKeyBGKIUJGCBXSDFN-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.41
Rot. Bonds4

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

tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809776) has the molecular formula C22H32BN3O4 and a molecular weight of 413.33 g/mol. Its IUPAC name is tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809776
Molecular FormulaC22H32BN3O4
Molecular Weight413.33 g/mol
Exact Mass413.25
IUPAC Nametert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1[nH]nc2cc(C=C(CNC(=O)OC(C)(C)C)B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C22H32BN3O4/c1-14-17-10-9-15(12-18(17)26-25-14)11-16(13-24-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-12H,13H2,1-8H3,(H,24,27)(H,25,26)
InChIKeyBGKIUJGCBXSDFN-UHFFFAOYSA-N
XLogP4.41
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.41
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-[3-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116
tert-butyl N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809323
tert-butyl N-[3-(2,3-dioxo-1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810251
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810255
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-(2-methoxyquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810304
tert-butyl N-[3-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810517
tert-butyl N-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809873
tert-butyl N-[3-(3-acetyl-4-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810016
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809776) is tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1[nH]nc2cc(C=C(CNC(=O)OC(C)(C)C)B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is BGKIUJGCBXSDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BN3O4/c1-14-17-10-9-15(12-18(17)26-25-14)11-16(13-24-19(27)28-20(2,3)4)23-29-21(5,6)22(7,8)30-23/h9-12H,13H2,1-8H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 413.33 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-methyl-2H-indazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).