tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

C21H30BNO5 — CID 67325765

IUPACtert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC1(C)COB(c2cccc3c2OC2CN(C(=O)OC(C)(C)C)CCC32)OC1
InChIInChI=1S/C21H30BNO5/c1-20(2,3)28-19(24)23-10-9-14-15-7-6-8-16(18(15)27-17(14)11-23)22-25-12-21(4,5)13-26-22/h6-8,14,17H,9-13H2,1-5H3
InChIKeyCNXNGMPDTJYSDZ-UHFFFAOYSA-N
MW387.29 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (PubChem CID 67325765) has the molecular formula C21H30BNO5 and a molecular weight of 387.29 g/mol. Its IUPAC name is tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
PubChem CID67325765
Molecular FormulaC21H30BNO5
Molecular Weight387.29 g/mol
Exact Mass387.22
IUPAC Nametert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC1(C)COB(c2cccc3c2OC2CN(C(=O)OC(C)(C)C)CCC32)OC1
InChIInChI=1S/C21H30BNO5/c1-20(2,3)28-19(24)23-10-9-14-15-7-6-8-16(18(15)27-17(14)11-23)22-25-12-21(4,5)13-26-22/h6-8,14,17H,9-13H2,1-5H3
InChIKeyCNXNGMPDTJYSDZ-UHFFFAOYSA-N
XLogP2.94
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 53413840
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698
tert-butyl (3S)-3-[3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 99866452
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
tert-butyl 3-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenoxy]piperidine-1-carboxylate
CID 53413839
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R)-3-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)pyrrolidine-1-carboxylate
CID 170625506
tert-butyl 4-(furan-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 59674744
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (CID 67325765) is tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is CC1(C)COB(c2cccc3c2OC2CN(C(=O)OC(C)(C)C)CCC32)OC1.
What is the InChIKey of tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The InChIKey is CNXNGMPDTJYSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BNO5/c1-20(2,3)28-19(24)23-10-9-14-15-7-6-8-16(18(15)27-17(14)11-23)22-25-12-21(4,5)13-26-22/h6-8,14,17H,9-13H2,1-5H3.
What are the key properties of tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate has a molecular weight of 387.29 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 67325765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).