methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate

C16H22BFN2O4 — CID 170806906

IUPACmethyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cnc1F
InChIInChI=1S/C16H22BFN2O4/c1-15(2)16(3,4)24-17(23-15)11(8-19)6-10-7-12(14(21)22-5)13(18)20-9-10/h6-7,9H,8,19H2,1-5H3
InChIKeyNSYFPROSSFOHON-UHFFFAOYSA-N
MW336.17 g/mol
LogP1.98
Rot. Bonds4

About methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate

methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate (PubChem CID 170806906) has the molecular formula C16H22BFN2O4 and a molecular weight of 336.17 g/mol. Its IUPAC name is methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate
PubChem CID170806906
Molecular FormulaC16H22BFN2O4
Molecular Weight336.17 g/mol
Exact Mass336.17
IUPAC Namemethyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cnc1F
InChIInChI=1S/C16H22BFN2O4/c1-15(2)16(3,4)24-17(23-15)11(8-19)6-10-7-12(14(21)22-5)13(18)20-9-10/h6-7,9H,8,19H2,1-5H3
InChIKeyNSYFPROSSFOHON-UHFFFAOYSA-N
XLogP1.98
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridin-3-amine
CID 170805972
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoate
CID 170807103
methyl 5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-aminopyridine-3-carboxylate
CID 170805258
methyl 6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylate
CID 170806745
methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170806406
N-[3-(5-amino-6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807601
methyl 3-amino-6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrazine-2-carboxylate
CID 170806936
3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805815
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylpyridin-2-amine
CID 170805980
N-[3-(5,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807705
methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803863
methyl 2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetate
CID 170807106

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate (CID 170806906) is methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate is COC(=O)c1cc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cnc1F.
What is the InChIKey of methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate?
The InChIKey is NSYFPROSSFOHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFN2O4/c1-15(2)16(3,4)24-17(23-15)11(8-19)6-10-7-12(14(21)22-5)13(18)20-9-10/h6-7,9H,8,19H2,1-5H3.
What are the key properties of methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate?
methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate has a molecular weight of 336.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridine-3-carboxylate is sourced from PubChem (CID 170806906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).