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

C17H27BClNO2 — CID 56737702

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride
SMILESCC1(C)OB(c2ccc(CN3CCCC3)cc2)OC1(C)C.Cl
InChIInChI=1S/C17H26BNO2.ClH/c1-16(2)17(3,4)21-18(20-16)15-9-7-14(8-10-15)13-19-11-5-6-12-19;/h7-10H,5-6,11-13H2,1-4H3;1H
InChIKeyXUMCZUCHOSLPKP-UHFFFAOYSA-N
MW323.67 g/mol
LogP3.00
Rot. Bonds3

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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride (PubChem CID 56737702) has the molecular formula C17H27BClNO2 and a molecular weight of 323.67 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride
PubChem CID56737702
Molecular FormulaC17H27BClNO2
Molecular Weight323.67 g/mol
Exact Mass323.18
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride
SMILESCC1(C)OB(c2ccc(CN3CCCC3)cc2)OC1(C)C.Cl
InChIInChI=1S/C17H26BNO2.ClH/c1-16(2)17(3,4)21-18(20-16)15-9-7-14(8-10-15)13-19-11-5-6-12-19;/h7-10H,5-6,11-13H2,1-4H3;1H
InChIKeyXUMCZUCHOSLPKP-UHFFFAOYSA-N
XLogP3.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride (CID 56737702) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride is CC1(C)OB(c2ccc(CN3CCCC3)cc2)OC1(C)C.Cl.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride?
The InChIKey is XUMCZUCHOSLPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO2.ClH/c1-16(2)17(3,4)21-18(20-16)15-9-7-14(8-10-15)13-19-11-5-6-12-19;/h7-10H,5-6,11-13H2,1-4H3;1H.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride has a molecular weight of 323.67 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 56737702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).