tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

C23H33BN2O4 — CID 157355519

IUPACtert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C23H33BN2O4/c1-21(2,3)28-20(27)26-12-8-9-19(26)18-14-15-13-16(10-11-17(15)25-18)24-29-22(4,5)23(6,7)30-24/h10-11,13,19H,8-9,12,14H2,1-7H3/t19-/m0/s1
InChIKeyMAHBFMUGQRWMTE-IBGZPJMESA-N
MW412.34 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157355519) has the molecular formula C23H33BN2O4 and a molecular weight of 412.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
PubChem CID157355519
Molecular FormulaC23H33BN2O4
Molecular Weight412.34 g/mol
Exact Mass412.25
IUPAC Nametert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C23H33BN2O4/c1-21(2,3)28-20(27)26-12-8-9-19(26)18-14-15-13-16(10-11-17(15)25-18)24-29-22(4,5)23(6,7)30-24/h10-11,13,19H,8-9,12,14H2,1-7H3/t19-/m0/s1
InChIKeyMAHBFMUGQRWMTE-IBGZPJMESA-N
XLogP4.01
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
CID 18451469
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 (2S)-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-indole-1-carboxylate
CID 155858935
tert-butyl N-[4-[2-amino-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyliminobutyl]-N-methylcarbamate
CID 174156935
Tert-butyl 2-methylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 132327585
CID 135026077
CID 135026077
tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 138982665
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
Tert-butyl 2-phenylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 166444841
tert-butyl (2S,4S)-4-fluoro-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 157256603
Tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
CID 171110490
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58287747

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate (CID 157355519) is tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.
What is the InChIKey of tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MAHBFMUGQRWMTE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33BN2O4/c1-21(2,3)28-20(27)26-12-8-9-19(26)18-14-15-13-16(10-11-17(15)25-18)24-29-22(4,5)23(6,7)30-24/h10-11,13,19H,8-9,12,14H2,1-7H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 412.34 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157355519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).