3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C18H28BClN2O2 — CID 169256792

IUPAC3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nc(N2CCCC2(C)C)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BClN2O2/c1-12-13(19-23-17(4,5)18(6,7)24-19)11-14(20)15(21-12)22-10-8-9-16(22,2)3/h11H,8-10H2,1-7H3
InChIKeyUZBFAEXOZMUMQN-UHFFFAOYSA-N
MW350.70 g/mol
LogP3.72
Rot. Bonds2

About 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 169256792) has the molecular formula C18H28BClN2O2 and a molecular weight of 350.70 g/mol. Its IUPAC name is 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID169256792
Molecular FormulaC18H28BClN2O2
Molecular Weight350.70 g/mol
Exact Mass350.19
IUPAC Name3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1nc(N2CCCC2(C)C)c(Cl)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H28BClN2O2/c1-12-13(19-23-17(4,5)18(6,7)24-19)11-14(20)15(21-12)22-10-8-9-16(22,2)3/h11H,8-10H2,1-7H3
InChIKeyUZBFAEXOZMUMQN-UHFFFAOYSA-N
XLogP3.72
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 169256792) is 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1nc(N2CCCC2(C)C)c(Cl)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is UZBFAEXOZMUMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BClN2O2/c1-12-13(19-23-17(4,5)18(6,7)24-19)11-14(20)15(21-12)22-10-8-9-16(22,2)3/h11H,8-10H2,1-7H3.
What are the key properties of 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 350.70 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)-6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 169256792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).