1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine

C17H26BNO2 — CID 18525872

IUPAC1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2cccc(CN3CCCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-9-7-8-14(12-15)13-19-10-5-6-11-19/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyAKQLICZDOCQKRA-UHFFFAOYSA-N
MW287.21 g/mol
LogP2.58
Rot. Bonds3

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

1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (PubChem CID 18525872) has the molecular formula C17H26BNO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
PubChem CID18525872
Molecular FormulaC17H26BNO2
Molecular Weight287.21 g/mol
Exact Mass287.21
IUPAC Name1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
SMILESCC1(C)OB(c2cccc(CN3CCCC3)c2)OC1(C)C
InChIInChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-9-7-8-14(12-15)13-19-10-5-6-11-19/h7-9,12H,5-6,10-11,13H2,1-4H3
InChIKeyAKQLICZDOCQKRA-UHFFFAOYSA-N
XLogP2.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 52.58
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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
CID 113249412
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]tetrazole
CID 139207846
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione
CID 59299011
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazole
CID 71755791
4,4,5,5-tetramethyl-2-[3-(methylsulfanylmethyl)phenyl]-1,3,2-dioxaborolane
CID 54595580
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine
CID 68935188
1-morpholin-4-yl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
CID 158521413
1-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]piperidine
CID 154669374
1-ethyl-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidine-2,4-dione
CID 113249610

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The IUPAC name of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine (CID 18525872) is 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The canonical SMILES for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is CC1(C)OB(c2cccc(CN3CCCC3)c2)OC1(C)C.
What is the InChIKey of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
The InChIKey is AKQLICZDOCQKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2/c1-16(2)17(3,4)21-18(20-16)15-9-7-8-14(12-15)13-19-10-5-6-11-19/h7-9,12H,5-6,10-11,13H2,1-4H3.
What are the key properties of 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine?
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine has a molecular weight of 287.21 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 18525872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).