(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane

C17H18BNO — CID 54565321

IUPAC(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCN12
InChIInChI=1S/C17H18BNO/c1-18-19-13-12-16(19)17(20-18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-/m0/s1
InChIKeyZTKKJOLFNJTJDG-INIZCTEOSA-N
MW263.15 g/mol
LogP3.15
Rot. Bonds2

About (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane

(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane (PubChem CID 54565321) has the molecular formula C17H18BNO and a molecular weight of 263.15 g/mol. Its IUPAC name is (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
PubChem CID54565321
Molecular FormulaC17H18BNO
Molecular Weight263.15 g/mol
Exact Mass263.15
IUPAC Name(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCN12
InChIInChI=1S/C17H18BNO/c1-18-19-13-12-16(19)17(20-18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-/m0/s1
InChIKeyZTKKJOLFNJTJDG-INIZCTEOSA-N
XLogP3.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 68925330
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 11246432
(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 72707687
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 102449075
(3aS)-3,3-diphenyl-1-[4-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 14814045
(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone
CID 157404792
3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 143706828
(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
CID 58662964
(3aR)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 57467592
CID 173152670
CID 173152670

Frequently Asked Questions

What is the IUPAC name of (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane?
The IUPAC name of (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane (CID 54565321) is (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane.
What is the SMILES notation for (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane?
The canonical SMILES for (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane is CB1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCN12.
What is the InChIKey of (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane?
The InChIKey is ZTKKJOLFNJTJDG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18BNO/c1-18-19-13-12-16(19)17(20-18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane?
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane has a molecular weight of 263.15 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane is sourced from PubChem (CID 54565321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).