2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H23BO2 — CID 139254233

IUPAC2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H][C@@H](C)[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C15H23BO2/c1-6-13(12-10-8-7-9-11-12)16-17-14(2,3)15(4,5)18-16/h7-11,13H,6H2,1-5H3/t13-/m0/s1/i6D/t6-,13-
InChIKeyYQGVBBNHNNWTIH-VMAXHYKSSA-N
MW247.17 g/mol
LogP3.81
Rot. Bonds3

About 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 139254233) has the molecular formula C15H23BO2 and a molecular weight of 247.17 g/mol. Its IUPAC name is 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID139254233
Molecular FormulaC15H23BO2
Molecular Weight247.17 g/mol
Exact Mass247.19
IUPAC Name2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H][C@@H](C)[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C15H23BO2/c1-6-13(12-10-8-7-9-11-12)16-17-14(2,3)15(4,5)18-16/h7-11,13H,6H2,1-5H3/t13-/m0/s1/i6D/t6-,13-
InChIKeyYQGVBBNHNNWTIH-VMAXHYKSSA-N
XLogP3.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.17
LogP ≤ 53.81
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

(3S)-3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanenitrile
CID 101455172
(1S)-4-methyl-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentan-3-one
CID 102279434
dimethyl-phenyl-[3-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propoxy]silane
CID 132573976
4,4,5,5-tetramethyl-2-[(1R)-1-phenyl-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 139203595
4,4,5,5-tetramethyl-2-(1-phenylpropoxy)-1,3,2-dioxaborolane
CID 132609190
4,4,5,5-tetramethyl-2-[(2R)-2-phenylbutyl]-1,3,2-dioxaborolane
CID 54597883
3-(4-hydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815694
4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
CID 162398084
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
4,4,5,5-tetramethyl-2-[(1R)-1-(4-phenylphenyl)ethyl]-1,3,2-dioxaborolane
CID 171477870
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876
3-(4-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815684

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 139254233) is 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H][C@@H](C)[C@H](B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YQGVBBNHNNWTIH-VMAXHYKSSA-N. The full InChI is InChI=1S/C15H23BO2/c1-6-13(12-10-8-7-9-11-12)16-17-14(2,3)15(4,5)18-16/h7-11,13H,6H2,1-5H3/t13-/m0/s1/i6D/t6-,13-.
What are the key properties of 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 247.17 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-deuterio-1-phenylpropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 139254233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).