(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one

C18H27BO3 — CID 102279434

IUPAC(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
SMILESCC(C)C(=O)C[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C18H27BO3/c1-13(2)16(20)12-15(14-10-8-7-9-11-14)19-21-17(3,4)18(5,6)22-19/h7-11,13,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyHYTWWSFRRXCXIJ-HNNXBMFYSA-N
MW302.22 g/mol
LogP4.02
Rot. Bonds5

About (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one

(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one (PubChem CID 102279434) has the molecular formula C18H27BO3 and a molecular weight of 302.22 g/mol. Its IUPAC name is (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one.

Molecular Properties

Compound Name(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
PubChem CID102279434
Molecular FormulaC18H27BO3
Molecular Weight302.22 g/mol
Exact Mass302.21
IUPAC Name(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
SMILESCC(C)C(=O)C[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C18H27BO3/c1-13(2)16(20)12-15(14-10-8-7-9-11-14)19-21-17(3,4)18(5,6)22-19/h7-11,13,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyHYTWWSFRRXCXIJ-HNNXBMFYSA-N
XLogP4.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684
2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139254233
(3R)-3-(3-chlorophenyl)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-one
CID 71568130
(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile
CID 101455172
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
3-(2-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815702
3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815892
(1R)-1-amino-4-methyl-1-phenylpentan-3-one
CID 58688874
methyl 3-[4-(2-methoxyphenyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816112
2-methyl-5-phenylhept-6-yn-3-one
CID 15912193

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
The IUPAC name of (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one (CID 102279434) is (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one.
What is the SMILES notation for (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
The canonical SMILES for (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one is CC(C)C(=O)C[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
The InChIKey is HYTWWSFRRXCXIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27BO3/c1-13(2)16(20)12-15(14-10-8-7-9-11-14)19-21-17(3,4)18(5,6)22-19/h7-11,13,15H,12H2,1-6H3/t15-/m0/s1.
What are the key properties of (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one?
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one has a molecular weight of 302.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one is sourced from PubChem (CID 102279434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).