N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid

C16H18BFN2O3 — CID 58882961

IUPACN-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid
SMILESCCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1NB(C)O
InChIInChI=1S/C16H18BFN2O3/c1-3-23-16(21)15-14(20-17(2)22)9-12(10-19-15)8-11-4-6-13(18)7-5-11/h4-7,9-10,20,22H,3,8H2,1-2H3
InChIKeyPBCFLHVPENKGBH-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.51
Rot. Bonds6

About N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid

N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid (PubChem CID 58882961) has the molecular formula C16H18BFN2O3 and a molecular weight of 316.14 g/mol. Its IUPAC name is N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid
PubChem CID58882961
Molecular FormulaC16H18BFN2O3
Molecular Weight316.14 g/mol
Exact Mass316.14
IUPAC NameN-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid
SMILESCCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1NB(C)O
InChIInChI=1S/C16H18BFN2O3/c1-3-23-16(21)15-14(20-17(2)22)9-12(10-19-15)8-11-4-6-13(18)7-5-11/h4-7,9-10,20,22H,3,8H2,1-2H3
InChIKeyPBCFLHVPENKGBH-UHFFFAOYSA-N
XLogP2.51
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid?
The IUPAC name of N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid (CID 58882961) is N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid.
What is the SMILES notation for N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid?
The canonical SMILES for N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid is CCOC(=O)c1ncc(Cc2ccc(F)cc2)cc1NB(C)O.
What is the InChIKey of N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid?
The InChIKey is PBCFLHVPENKGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFN2O3/c1-3-23-16(21)15-14(20-17(2)22)9-12(10-19-15)8-11-4-6-13(18)7-5-11/h4-7,9-10,20,22H,3,8H2,1-2H3.
What are the key properties of N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid?
N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid has a molecular weight of 316.14 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxycarbonyl-5-[(4-fluorophenyl)methyl]-3-pyridinyl]-methylboronamidic acid is sourced from PubChem (CID 58882961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).