methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate

C18H27BN2O4 — CID 129319352

IUPACmethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1
InChIInChI=1S/C18H27BN2O4/c1-17(2)18(3,4)25-19(24-17)14-8-9-20-15(11-14)21-10-6-7-13(12-21)16(22)23-5/h8-9,11,13H,6-7,10,12H2,1-5H3
InChIKeyFTKCHVRDYUZYKC-UHFFFAOYSA-N
MW346.24 g/mol
LogP1.77
Rot. Bonds3

About methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate

methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 129319352) has the molecular formula C18H27BN2O4 and a molecular weight of 346.24 g/mol. Its IUPAC name is methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate
PubChem CID129319352
Molecular FormulaC18H27BN2O4
Molecular Weight346.24 g/mol
Exact Mass346.21
IUPAC Namemethyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1
InChIInChI=1S/C18H27BN2O4/c1-17(2)18(3,4)25-19(24-17)14-8-9-20-15(11-14)21-10-6-7-13(12-21)16(22)23-5/h8-9,11,13H,6-7,10,12H2,1-5H3
InChIKeyFTKCHVRDYUZYKC-UHFFFAOYSA-N
XLogP1.77
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 78057872
methyl 4-(3-methoxycarbonylpiperidin-1-yl)pyridine-2-carboxylate
CID 115538410
(3S)-3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836707
methyl 1-(6-methylpyridazin-3-yl)piperidine-3-carboxylate
CID 116972483
methyl 1-[2-(dimethylcarbamoyl)-4-pyridinyl]piperidine-3-carboxylate
CID 115538469
methyl 1-(5-carbamoyl-2-pyridinyl)piperidine-3-carboxylate
CID 115538439
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
methyl 1-(6-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113331246
methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
CID 115538455
methyl 1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylate
CID 115538419

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate (CID 129319352) is methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate is COC(=O)C1CCCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccn2)C1.
What is the InChIKey of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate?
The InChIKey is FTKCHVRDYUZYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O4/c1-17(2)18(3,4)25-19(24-17)14-8-9-20-15(11-14)21-10-6-7-13(12-21)16(22)23-5/h8-9,11,13H,6-7,10,12H2,1-5H3.
What are the key properties of methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate?
methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 346.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 129319352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).