N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C22H26BNO4 — CID 164603208

IUPACN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3O)cc2)OC1(C)C
InChIInChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)16-11-9-14(10-12-16)20(26)24-19-17-8-6-5-7-15(17)13-18(19)25/h5-12,18-19,25H,13H2,1-4H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyZIJXRTLFELCICC-RBUKOAKNSA-N
MW379.27 g/mol
LogP2.37
Rot. Bonds3

About N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 164603208) has the molecular formula C22H26BNO4 and a molecular weight of 379.27 g/mol. Its IUPAC name is N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID164603208
Molecular FormulaC22H26BNO4
Molecular Weight379.27 g/mol
Exact Mass379.20
IUPAC NameN-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3O)cc2)OC1(C)C
InChIInChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)16-11-9-14(10-12-16)20(26)24-19-17-8-6-5-7-15(17)13-18(19)25/h5-12,18-19,25H,13H2,1-4H3,(H,24,26)/t18-,19+/m0/s1
InChIKeyZIJXRTLFELCICC-RBUKOAKNSA-N
XLogP2.37
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(2-methylpropanoylamino)benzamide
CID 136512281
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-propan-2-ylsulfinylbenzamide
CID 111658799
N-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 57415689
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxamide
CID 104629828
4-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbenzamide
CID 103816885
4-chloro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 115694749
3-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 102978740
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-pyridin-3-yloxybenzamide
CID 96570027
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
3-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61367973
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 164603208) is N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3O)cc2)OC1(C)C.
What is the InChIKey of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is ZIJXRTLFELCICC-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H26BNO4/c1-21(2)22(3,4)28-23(27-21)16-11-9-14(10-12-16)20(26)24-19-17-8-6-5-7-15(17)13-18(19)25/h5-12,18-19,25H,13H2,1-4H3,(H,24,26)/t18-,19+/m0/s1.
What are the key properties of N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 379.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 164603208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).