2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone

C19H28BNO4 — CID 155887516

IUPAC2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C19H28BNO4/c1-14-12-15(20-24-18(2,3)19(4,5)25-20)8-9-16(14)23-13-17(22)21-10-6-7-11-21/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyVYHKXKBNYUSIPN-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.30
Rot. Bonds4

About 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 155887516) has the molecular formula C19H28BNO4 and a molecular weight of 345.25 g/mol. Its IUPAC name is 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID155887516
Molecular FormulaC19H28BNO4
Molecular Weight345.25 g/mol
Exact Mass345.21
IUPAC Name2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)N1CCCC1
InChIInChI=1S/C19H28BNO4/c1-14-12-15(20-24-18(2,3)19(4,5)25-20)8-9-16(14)23-13-17(22)21-10-6-7-11-21/h8-9,12H,6-7,10-11,13H2,1-5H3
InChIKeyVYHKXKBNYUSIPN-UHFFFAOYSA-N
XLogP2.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 155887529
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
2-[4-(methoxymethoxy)-3-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66730510
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
2-[2-(hydroxymethyl)-4-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 63325592
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]pyridine
CID 70958433
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylethanone
CID 61312995
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791
4-[2-(azepan-1-yl)-2-oxoethoxy]-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 2221977

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 155887516) is 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is VYHKXKBNYUSIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO4/c1-14-12-15(20-24-18(2,3)19(4,5)25-20)8-9-16(14)23-13-17(22)21-10-6-7-11-21/h8-9,12H,6-7,10-11,13H2,1-5H3.
What are the key properties of 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 345.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155887516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).