methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate

C18H24BN3O2 — CID 166534928

IUPACmethyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cnc(C3CB(C#N)C3)c(C)c2)CC1
InChIInChI=1S/C18H24BN3O2/c1-13-7-14(10-21-17(13)16-8-19(9-16)12-20)11-22-5-3-15(4-6-22)18(23)24-2/h7,10,15-16H,3-6,8-9,11H2,1-2H3
InChIKeyAVZMVCDQCUZFGJ-UHFFFAOYSA-N
MW325.22 g/mol
LogP2.43
Rot. Bonds4

About methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate

methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate (PubChem CID 166534928) has the molecular formula C18H24BN3O2 and a molecular weight of 325.22 g/mol. Its IUPAC name is methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
PubChem CID166534928
Molecular FormulaC18H24BN3O2
Molecular Weight325.22 g/mol
Exact Mass325.20
IUPAC Namemethyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cnc(C3CB(C#N)C3)c(C)c2)CC1
InChIInChI=1S/C18H24BN3O2/c1-13-7-14(10-21-17(13)16-8-19(9-16)12-20)11-22-5-3-15(4-6-22)18(23)24-2/h7,10,15-16H,3-6,8-9,11H2,1-2H3
InChIKeyAVZMVCDQCUZFGJ-UHFFFAOYSA-N
XLogP2.43
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[[6-[1-(2,6-dichlorophenyl)azetidin-3-yl]-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534897
methyl 1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 62025945
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
methyl 1-[(2,6-dimethylphenyl)methyl]piperidine-4-carboxylate
CID 78997161
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
ethyl 1-[(5-fluoro-3-pyridinyl)methyl]piperidine-4-carboxylate
CID 113470964
methyl 1-(thiophen-3-ylmethyl)piperidine-4-carboxylate
CID 62027274
methyl 1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 80663871
methyl 1-[(4-amino-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 79245399
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
methyl 1-[[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-4-methyl-2-pyridinyl]methyl]piperidine-4-carboxylate
CID 166534874

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate (CID 166534928) is methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cnc(C3CB(C#N)C3)c(C)c2)CC1.
What is the InChIKey of methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate?
The InChIKey is AVZMVCDQCUZFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O2/c1-13-7-14(10-21-17(13)16-8-19(9-16)12-20)11-22-5-3-15(4-6-22)18(23)24-2/h7,10,15-16H,3-6,8-9,11H2,1-2H3.
What are the key properties of methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate?
methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate has a molecular weight of 325.22 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[6-(1-cyanoboretan-3-yl)-5-methyl-3-pyridinyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 166534928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).