[2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid

C22H34BNO4 — CID 67066426

IUPAC[2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(C)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H34BNO4/c1-19(2,3)17(24-18(25)26)22(8)12-11-14-13-15(9-10-16(14)22)23-27-20(4,5)21(6,7)28-23/h9-10,13,17,24H,11-12H2,1-8H3,(H,25,26)
InChIKeyNUQYJKSFMCQURJ-UHFFFAOYSA-N
MW387.33 g/mol
LogP3.87
Rot. Bonds3

About [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid

[2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid (PubChem CID 67066426) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid
PubChem CID67066426
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Name[2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(C)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H34BNO4/c1-19(2,3)17(24-18(25)26)22(8)12-11-14-13-15(9-10-16(14)22)23-27-20(4,5)21(6,7)28-23/h9-10,13,17,24H,11-12H2,1-8H3,(H,25,26)
InChIKeyNUQYJKSFMCQURJ-UHFFFAOYSA-N
XLogP3.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
CID 67066427
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
N-but-3-ynyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetamide
CID 88910919
[(2S)-1-oxo-3-phenyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamic acid
CID 69078857
N-propan-2-yl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 153329053
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
2-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-2-yl]methyl]butanoic acid
CID 175399838
1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-propan-2-ylurea
CID 138991696
tert-butyl N-[(1R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 155905141

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid?
The IUPAC name of [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid (CID 67066426) is [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1(C)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid?
The InChIKey is NUQYJKSFMCQURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-19(2,3)17(24-18(25)26)22(8)12-11-14-13-15(9-10-16(14)22)23-27-20(4,5)21(6,7)28-23/h9-10,13,17,24H,11-12H2,1-8H3,(H,25,26).
What are the key properties of [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid?
[2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid has a molecular weight of 387.33 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]propyl]carbamic acid is sourced from PubChem (CID 67066426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).