(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C18H26BNO3 — CID 176730909

IUPAC(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1CCCN1C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H26BNO3/c1-13-8-7-11-20(13)16(21)14-9-6-10-15(12-14)19-22-17(2,3)18(4,5)23-19/h6,9-10,12-13H,7-8,11H2,1-5H3
InChIKeyJYGSWCZIXKBNHL-UHFFFAOYSA-N
MW315.22 g/mol
LogP2.61
Rot. Bonds2

About (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 176730909) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID176730909
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Name(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1CCCN1C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H26BNO3/c1-13-8-7-11-20(13)16(21)14-9-6-10-15(12-14)19-22-17(2,3)18(4,5)23-19/h6,9-10,12-13H,7-8,11H2,1-5H3
InChIKeyJYGSWCZIXKBNHL-UHFFFAOYSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 52.61
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

[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 176731092
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
[3-(methylamino)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 83625399
methyl 3-[(2S)-2-methylpyrrolidine-1-carbonyl]benzoate
CID 138479596
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
N-cyclohexyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 90017747
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939449

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 176730909) is (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1CCCN1C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is JYGSWCZIXKBNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-13-8-7-11-20(13)16(21)14-9-6-10-15(12-14)19-22-17(2,3)18(4,5)23-19/h6,9-10,12-13H,7-8,11H2,1-5H3.
What are the key properties of (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 315.22 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 176730909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).