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

C20H30BNO4 — CID 155858935

IUPACtert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESC[C@H]1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BNO4/c1-13-11-14-12-15(21-25-19(5,6)20(7,8)26-21)9-10-16(14)22(13)17(23)24-18(2,3)4/h9-10,12-13H,11H2,1-8H3/t13-/m0/s1
InChIKeyOTBRHFQIDNRETG-ZDUSSCGKSA-N
MW359.28 g/mol
LogP3.67
Rot. Bonds1

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

tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 155858935) has the molecular formula C20H30BNO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID155858935
Molecular FormulaC20H30BNO4
Molecular Weight359.28 g/mol
Exact Mass359.23
IUPAC Nametert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
SMILESC[C@H]1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H30BNO4/c1-13-11-14-12-15(21-25-19(5,6)20(7,8)26-21)9-10-16(14)22(13)17(23)24-18(2,3)4/h9-10,12-13H,11H2,1-8H3/t13-/m0/s1
InChIKeyOTBRHFQIDNRETG-ZDUSSCGKSA-N
XLogP3.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-methyl-5-(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate (CID 155858935) is tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is C[C@H]1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is OTBRHFQIDNRETG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H30BNO4/c1-13-11-14-12-15(21-25-19(5,6)20(7,8)26-21)9-10-16(14)22(13)17(23)24-18(2,3)4/h9-10,12-13H,11H2,1-8H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 359.28 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 155858935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).