tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate

C25H32BNO4 — CID 162414026

IUPACtert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@H](c2ccccc2)[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H32BNO4/c1-23(2,3)29-22(28)27-19-16-12-11-15-18(19)20(17-13-9-8-10-14-17)21(27)26-30-24(4,5)25(6,7)31-26/h8-16,20-21H,1-7H3/t20-,21+/m1/s1
InChIKeyBNTNKGLDXBJAFT-RTWAWAEBSA-N
MW421.35 g/mol
LogP5.57
Rot. Bonds2

About tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate

tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 162414026) has the molecular formula C25H32BNO4 and a molecular weight of 421.35 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID162414026
Molecular FormulaC25H32BNO4
Molecular Weight421.35 g/mol
Exact Mass421.24
IUPAC Nametert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@H](c2ccccc2)[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H32BNO4/c1-23(2,3)29-22(28)27-19-16-12-11-15-18(19)20(17-13-9-8-10-14-17)21(27)26-30-24(4,5)25(6,7)31-26/h8-16,20-21H,1-7H3/t20-,21+/m1/s1
InChIKeyBNTNKGLDXBJAFT-RTWAWAEBSA-N
XLogP5.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate 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

tert-Butyl indoline-1-carboxylate
CID 3663954
tert-Butyl 3-(chloromethyl)indoline-1-carboxylate
CID 58805418
tert-butyl 4-(2,3-dihydro-1H-indol-3-yl)piperidine-1-carboxylate
CID 16228668
tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
CID 18451469
1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole
CID 24229591
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
CID 59418722
Tert-butyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
CID 74788440
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline
CID 133062570
ethyl N-[[3-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-N-methylcarbamate
CID 44376498
Tert-butyl 2-phenyl-2,3-dihydroindole-1-carboxylate
CID 11098457
(4-(Phenyl-BOC-aminomethyl)phenyl) boronic acid pinacol ester
CID 46739064
tert-butyl 3-(2-aminoethyl)-2,3-dihydro-1H-indole-1-carboxylate
CID 131631722

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (CID 162414026) is tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@@H](c2ccccc2)[C@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is BNTNKGLDXBJAFT-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H32BNO4/c1-23(2,3)29-22(28)27-19-16-12-11-15-18(19)20(17-13-9-8-10-14-17)21(27)26-30-24(4,5)25(6,7)31-26/h8-16,20-21H,1-7H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 421.35 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 162414026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).