tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C24H33BN2O4 — CID 58498699

IUPACtert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C24H33BN2O4/c1-22(2,3)29-21(28)27-19-12-15(19)13-20(27)18-11-14-10-16(8-9-17(14)26-18)25-30-23(4,5)24(6,7)31-25/h8-10,15,19-20H,11-13H2,1-7H3/t15-,19-,20+/m1/s1
InChIKeyWNUFCUKPLXAFOB-YSGRDPCXSA-N
MW424.35 g/mol
LogP4.01
Rot. Bonds2

About tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58498699) has the molecular formula C24H33BN2O4 and a molecular weight of 424.35 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58498699
Molecular FormulaC24H33BN2O4
Molecular Weight424.35 g/mol
Exact Mass424.25
IUPAC Nametert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C24H33BN2O4/c1-22(2,3)29-21(28)27-19-12-15(19)13-20(27)18-11-14-10-16(8-9-17(14)26-18)25-30-23(4,5)24(6,7)31-25/h8-10,15,19-20H,11-13H2,1-7H3/t15-,19-,20+/m1/s1
InChIKeyWNUFCUKPLXAFOB-YSGRDPCXSA-N
XLogP4.01
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

Tert-butyl 2-methylspiro[indole-3,4'-piperidine]-1'-carboxylate
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CID 138982665
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 3-[(2-isocyanatophenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57712320
tert-butyl (2S)-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidine-1-carboxylate
CID 58315987
tert-butyl (1R,3S,5R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498703
tert-butyl (1R,3S,5R)-3-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498940
tert-butyl (1R,3S,4R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 58545512
Tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) indolin-1-yl)piperidine-1-carboxylate
CID 68279362
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 89728301
3-Amino-4-(N-Boc-piperidin-4-yl)phenylboronic acid pinacol ester
CID 90460966
tert-butyl (1R,3S,4S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 91366371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58498699) is tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is WNUFCUKPLXAFOB-YSGRDPCXSA-N. The full InChI is InChI=1S/C24H33BN2O4/c1-22(2,3)29-21(28)27-19-12-15(19)13-20(27)18-11-14-10-16(8-9-17(14)26-18)25-30-23(4,5)24(6,7)31-25/h8-10,15,19-20H,11-13H2,1-7H3/t15-,19-,20+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 424.35 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 (1R,3S,5R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58498699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).