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

C17H23BO3 — CID 135062360

IUPAC(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one
SMILESCC1(C)OB([C@]2(c3ccccc3)CCC(=O)C2)OC1(C)C
InChIInChI=1S/C17H23BO3/c1-15(2)16(3,4)21-18(20-15)17(11-10-14(19)12-17)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3/t17-/m1/s1
InChIKeySUDJQOTZUNTIJF-QGZVFWFLSA-N
MW286.18 g/mol
LogP3.31
Rot. Bonds2

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

(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one (PubChem CID 135062360) has the molecular formula C17H23BO3 and a molecular weight of 286.18 g/mol. Its IUPAC name is (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one
PubChem CID135062360
Molecular FormulaC17H23BO3
Molecular Weight286.18 g/mol
Exact Mass286.17
IUPAC Name(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one
SMILESCC1(C)OB([C@]2(c3ccccc3)CCC(=O)C2)OC1(C)C
InChIInChI=1S/C17H23BO3/c1-15(2)16(3,4)21-18(20-15)17(11-10-14(19)12-17)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3/t17-/m1/s1
InChIKeySUDJQOTZUNTIJF-QGZVFWFLSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 53.31
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

(3R)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-one
CID 101484684
(3R)-3-methyl-3-phenylcyclohexan-1-one
CID 11506594
3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]pyridine
CID 175960409
4,4,5,5-tetramethyl-2-[3-(1-phenylcyclopropyl)-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510813
(3R)-3-methyl-3-(2-methyl-1,3-benzodioxol-2-yl)cyclopentan-1-one
CID 132560285
trans-(3R,4R)-4-(3,3-dimethylbut-1-ynyl)-3-hydroxy-4-methyl-3-phenylcyclohexan-1-one
CID 50923912
4,4,5,5-tetramethyl-2-(9-phenylfluoren-9-yl)-1,3,2-dioxaborolane
CID 176734595
ethane;4-hydroxy-4-phenylcyclohexan-1-one
CID 91155635
4-ethyl-4-phenylcyclohexan-1-one
CID 71029419
3-ethyl-3-phenylcyclohexan-1-one
CID 135001178
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one?
The IUPAC name of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one (CID 135062360) is (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one.
What is the SMILES notation for (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one?
The canonical SMILES for (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one is CC1(C)OB([C@]2(c3ccccc3)CCC(=O)C2)OC1(C)C.
What is the InChIKey of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one?
The InChIKey is SUDJQOTZUNTIJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23BO3/c1-15(2)16(3,4)21-18(20-15)17(11-10-14(19)12-17)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3/t17-/m1/s1.
What are the key properties of (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one?
(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one has a molecular weight of 286.18 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentan-1-one is sourced from PubChem (CID 135062360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).