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

C19H32BNO4 — CID 124636718

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2C=C(B3OC(C)(C)C(C)(C)O3)C[C@@H](C2)C1
InChIInChI=1S/C19H32BNO4/c1-17(2,3)23-16(22)21-11-13-8-14(12-21)10-15(9-13)20-24-18(4,5)19(6,7)25-20/h9,13-14H,8,10-12H2,1-7H3/t13-,14-/m1/s1
InChIKeyOMJAXKOGIBCDKU-ZIAGYGMSSA-N
MW349.28 g/mol
LogP3.82
Rot. Bonds1

About 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

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 (PubChem CID 124636718) has the molecular formula C19H32BNO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID124636718
Molecular FormulaC19H32BNO4
Molecular Weight349.28 g/mol
Exact Mass349.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C[C@H]2C=C(B3OC(C)(C)C(C)(C)O3)C[C@@H](C2)C1
InChIInChI=1S/C19H32BNO4/c1-17(2,3)23-16(22)21-11-13-8-14(12-21)10-15(9-13)20-24-18(4,5)19(6,7)25-20/h9,13-14H,8,10-12H2,1-7H3/t13-,14-/m1/s1
InChIKeyOMJAXKOGIBCDKU-ZIAGYGMSSA-N
XLogP3.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 86623932
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211
tert-butyl (1S,5R)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 99866949
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfinylazetidine-1-carboxylate
CID 90400585
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl 3-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172645418
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
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
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
tert-butyl 3-[[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 138985898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H]2C=C(B3OC(C)(C)C(C)(C)O3)C[C@@H](C2)C1.
What is the InChIKey of 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?
The InChIKey is OMJAXKOGIBCDKU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H32BNO4/c1-17(2,3)23-16(22)21-11-13-8-14(12-21)10-15(9-13)20-24-18(4,5)19(6,7)25-20/h9,13-14H,8,10-12H2,1-7H3/t13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 349.28 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124636718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).