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

C14H20BNO4 — CID 91052509

IUPACmethyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)11-6-10(8-16-9-11)7-12(17)18-5/h6,8-9H,7H2,1-5H3
InChIKeyLPFZFFSWBDQISF-UHFFFAOYSA-N
MW277.13 g/mol
LogP1.10
Rot. Bonds3

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

methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate (PubChem CID 91052509) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
PubChem CID91052509
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Namemethyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)11-6-10(8-16-9-11)7-12(17)18-5/h6,8-9H,7H2,1-5H3
InChIKeyLPFZFFSWBDQISF-UHFFFAOYSA-N
XLogP1.10
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-methyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetamide
CID 59619737
methyl 2-[3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 174079605
methyl 2-(5-chloro-3-pyridinyl)acetate
CID 91594815
methyl 2-(5-propan-2-yl-3-pyridinyl)acetate
CID 20824070
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
2-methylsulfinyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 90833602
methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 175753270
methyl 2-[5-(2-phenylethyl)-3-pyridinyl]acetate
CID 177349061
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]formamide
CID 163343031
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
2,3-dihydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanoic acid
CID 170824995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate (CID 91052509) is methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate is COC(=O)Cc1cncc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate?
The InChIKey is LPFZFFSWBDQISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)11-6-10(8-16-9-11)7-12(17)18-5/h6,8-9H,7H2,1-5H3.
What are the key properties of methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate?
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate has a molecular weight of 277.13 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]acetate is sourced from PubChem (CID 91052509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).