tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate

C17H22BNO4 — CID 129404080

IUPACtert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](CC#N)OB(c2ccccc2)O1
InChIInChI=1S/C17H22BNO4/c1-17(2,3)21-16(20)12-15-11-14(9-10-19)22-18(23-15)13-7-5-4-6-8-13/h4-8,14-15H,9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyIQJDRZRUUOWNER-GJZGRUSLSA-N
MW315.18 g/mol
LogP2.20
Rot. Bonds4

About tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate

tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate (PubChem CID 129404080) has the molecular formula C17H22BNO4 and a molecular weight of 315.18 g/mol. Its IUPAC name is tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
PubChem CID129404080
Molecular FormulaC17H22BNO4
Molecular Weight315.18 g/mol
Exact Mass315.16
IUPAC Nametert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](CC#N)OB(c2ccccc2)O1
InChIInChI=1S/C17H22BNO4/c1-17(2,3)21-16(20)12-15-11-14(9-10-19)22-18(23-15)13-7-5-4-6-8-13/h4-8,14-15H,9,11-12H2,1-3H3/t14-,15-/m0/s1
InChIKeyIQJDRZRUUOWNER-GJZGRUSLSA-N
XLogP2.20
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 52.20
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

tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate
CID 10168972
tert-butyl 2-(6-ethyl-2-oxo-1,3-dioxan-4-yl)acetate
CID 142258058
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
tert-butyl 2-[6-[2-[4-(4-fluorophenyl)-2-phenyl-5-(2-propylsulfanylpyrimidin-4-yl)imidazol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;ethane
CID 143450682
tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
CID 155774720
tert-butyl 2-[(2R,4R,6R)-6-[2-[bis(prop-2-enyl)amino]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
CID 71579035
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;methane
CID 158563971
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
tert-butyl 2-[1-(cyanomethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-5-yl]acetate
CID 140528387
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate (CID 129404080) is tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C[C@H](CC#N)OB(c2ccccc2)O1.
What is the InChIKey of tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate?
The InChIKey is IQJDRZRUUOWNER-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22BNO4/c1-17(2,3)21-16(20)12-15-11-14(9-10-19)22-18(23-15)13-7-5-4-6-8-13/h4-8,14-15H,9,11-12H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate?
tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate has a molecular weight of 315.18 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2-phenyl-1,3,2-dioxaborinan-4-yl]acetate is sourced from PubChem (CID 129404080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).