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

C22H34BNO4 — CID 67066427

IUPACtert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
SMILESCC1(CN(C(=O)O)C(C)(C)C)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H34BNO4/c1-19(2,3)24(18(25)26)14-22(8)12-11-15-13-16(9-10-17(15)22)23-27-20(4,5)21(6,7)28-23/h9-10,13H,11-12,14H2,1-8H3,(H,25,26)
InChIKeyPFQHVCMGJOPGQH-UHFFFAOYSA-N
MW387.33 g/mol
LogP3.97
Rot. Bonds3

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

tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid (PubChem CID 67066427) has the molecular formula C22H34BNO4 and a molecular weight of 387.33 g/mol. Its IUPAC name is tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
PubChem CID67066427
Molecular FormulaC22H34BNO4
Molecular Weight387.33 g/mol
Exact Mass387.26
IUPAC Nametert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid
SMILESCC1(CN(C(=O)O)C(C)(C)C)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C22H34BNO4/c1-19(2,3)24(18(25)26)14-22(8)12-11-15-13-16(9-10-17(15)22)23-27-20(4,5)21(6,7)28-23/h9-10,13H,11-12,14H2,1-8H3,(H,25,26)
InChIKeyPFQHVCMGJOPGQH-UHFFFAOYSA-N
XLogP3.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[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
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66735439
tert-butyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamic acid
CID 53400604
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
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
tert-butyl-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamic acid
CID 67320658
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl-[(1R)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamic acid
CID 69267642
tert-butyl-[3-hydroxy-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamic acid
CID 67260926
methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 142473007
(6S)-6-iodo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-7-one
CID 67554786
tert-butyl-[[5-[[tert-butyl(carboxy)amino]methyl]furan-2-yl]methyl]carbamic acid
CID 118692225

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
The IUPAC name of 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) is tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid is CC1(CN(C(=O)O)C(C)(C)C)CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
The InChIKey is PFQHVCMGJOPGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34BNO4/c1-19(2,3)24(18(25)26)14-22(8)12-11-15-13-16(9-10-17(15)22)23-27-20(4,5)21(6,7)28-23/h9-10,13H,11-12,14H2,1-8H3,(H,25,26).
What are the key properties of tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid?
tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid has a molecular weight of 387.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-yl]methyl]carbamic acid is sourced from PubChem (CID 67066427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).