tert-butyl 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

C25H35BN2O4 — CID 76818814

IUPACtert-butyl 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
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C25H35BN2O4/c1-23(2,3)30-22(29)28-18-10-8-15(13-18)21(28)20-14-16-12-17(9-11-19(16)27-20)26-31-24(4,5)25(6,7)32-26/h9,11-12,15,18,21H,8,10,13-14H2,1-7H3
InChIKeyJCYZWOJFPPQVGH-UHFFFAOYSA-N
MW438.38 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl 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

tert-butyl 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 (PubChem CID 76818814) has the molecular formula C25H35BN2O4 and a molecular weight of 438.38 g/mol. Its IUPAC name is tert-butyl 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.

Molecular Properties

Compound Nametert-butyl 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
PubChem CID76818814
Molecular FormulaC25H35BN2O4
Molecular Weight438.38 g/mol
Exact Mass438.27
IUPAC Nametert-butyl 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
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1
InChIInChI=1S/C25H35BN2O4/c1-23(2,3)30-22(29)28-18-10-8-15(13-18)21(28)20-14-16-12-17(9-11-19(16)27-20)26-31-24(4,5)25(6,7)32-26/h9,11-12,15,18,21H,8,10,13-14H2,1-7H3
InChIKeyJCYZWOJFPPQVGH-UHFFFAOYSA-N
XLogP4.40
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 54.40
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

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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 (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-(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
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
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
tert-butyl (1R,3S,4S)-3-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3H-indol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 148085191
Tert-butyl 1,3,4,4a-tetrahydropyrido[3,4-b]indole-2-carboxylate
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CID 155600793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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?
The IUPAC name of tert-butyl 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 76818814) is tert-butyl 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.
What is the SMILES notation for tert-butyl 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?
The canonical SMILES for tert-butyl 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 is CC(C)(C)OC(=O)N1C2CCC(C2)C1C1=Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C1.
What is the InChIKey of tert-butyl 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?
The InChIKey is JCYZWOJFPPQVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BN2O4/c1-23(2,3)30-22(29)28-18-10-8-15(13-18)21(28)20-14-16-12-17(9-11-19(16)27-20)26-31-24(4,5)25(6,7)32-26/h9,11-12,15,18,21H,8,10,13-14H2,1-7H3.
What are the key properties of tert-butyl 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?
tert-butyl 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 has a molecular weight of 438.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 is sourced from PubChem (CID 76818814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).