tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate

C18H30BNO4S — CID 162424692

IUPACtert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2SC(B3OC(C)(C)C(C)(C)O3)=CC2C1
InChIInChI=1S/C18H30BNO4S/c1-16(2,3)22-15(21)20-9-8-13-12(11-20)10-14(25-13)19-23-17(4,5)18(6,7)24-19/h10,12-13H,8-9,11H2,1-7H3
InChIKeyGVSONATVGADFFN-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 162424692) has the molecular formula C18H30BNO4S and a molecular weight of 367.32 g/mol. Its IUPAC name is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID162424692
Molecular FormulaC18H30BNO4S
Molecular Weight367.32 g/mol
Exact Mass367.20
IUPAC Nametert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2SC(B3OC(C)(C)C(C)(C)O3)=CC2C1
InChIInChI=1S/C18H30BNO4S/c1-16(2,3)22-15(21)20-9-8-13-12(11-20)10-14(25-13)19-23-17(4,5)18(6,7)24-19/h10,12-13H,8-9,11H2,1-7H3
InChIKeyGVSONATVGADFFN-UHFFFAOYSA-N
XLogP3.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.87
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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tert-butyl (3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine-4-carboxylate
CID 124635561
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate
CID 178043187
tert-butyl (1R,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 124636718
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]piperidine-1-carboxylate
CID 102306514
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020
tert-butyl (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711364
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
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CID 176731385
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate (CID 162424692) is tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCC2SC(B3OC(C)(C)C(C)(C)O3)=CC2C1.
What is the InChIKey of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is GVSONATVGADFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO4S/c1-16(2,3)22-15(21)20-9-8-13-12(11-20)10-14(25-13)19-23-17(4,5)18(6,7)24-19/h10,12-13H,8-9,11H2,1-7H3.
What are the key properties of tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate?
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 367.32 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 162424692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).