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

C18H26BNO3 — CID 171430476

IUPAC[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C18H26BNO3/c1-13-9-10-20(12-13)16(21)14-7-6-8-15(11-14)19-22-17(2,3)18(4,5)23-19/h6-8,11,13H,9-10,12H2,1-5H3/t13-/m1/s1
InChIKeyOKUCWPBSSXXEBZ-CYBMUJFWSA-N
MW315.22 g/mol
LogP2.47
Rot. Bonds2

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

[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 171430476) has the molecular formula C18H26BNO3 and a molecular weight of 315.22 g/mol. Its IUPAC name is [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID171430476
Molecular FormulaC18H26BNO3
Molecular Weight315.22 g/mol
Exact Mass315.20
IUPAC Name[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C18H26BNO3/c1-13-9-10-20(12-13)16(21)14-7-6-8-15(11-14)19-22-17(2,3)18(4,5)23-19/h6-8,11,13H,9-10,12H2,1-5H3/t13-/m1/s1
InChIKeyOKUCWPBSSXXEBZ-CYBMUJFWSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730909
(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 166611420
(3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731502
(4-aminopiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 147547852
8-azabicyclo[3.2.1]octan-3-yl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171939449
(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone
CID 166174813
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 176731028
[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731519
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 176731032
(3-aminopyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731521

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 171430476) is [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is C[C@@H]1CCN(C(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1.
What is the InChIKey of [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is OKUCWPBSSXXEBZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26BNO3/c1-13-9-10-20(12-13)16(21)14-7-6-8-15(11-14)19-22-17(2,3)18(4,5)23-19/h6-8,11,13H,9-10,12H2,1-5H3/t13-/m1/s1.
What are the key properties of [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
[(3R)-3-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 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 171430476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).