propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate

C21H27FN2O3 — CID 86579875

IUPACpropan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate
SMILESCc1c(Cc2ccc(F)cc2)cnc(C(=O)OC(C)C)c1NOC(C)(C)C
InChIInChI=1S/C21H27FN2O3/c1-13(2)26-20(25)19-18(24-27-21(4,5)6)14(3)16(12-23-19)11-15-7-9-17(22)10-8-15/h7-10,12-13,24H,11H2,1-6H3
InChIKeyVEOSTCUCKKOJLG-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.83
Rot. Bonds6

About propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate

propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate (PubChem CID 86579875) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate
PubChem CID86579875
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Namepropan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate
SMILESCc1c(Cc2ccc(F)cc2)cnc(C(=O)OC(C)C)c1NOC(C)(C)C
InChIInChI=1S/C21H27FN2O3/c1-13(2)26-20(25)19-18(24-27-21(4,5)6)14(3)16(12-23-19)11-15-7-9-17(22)10-8-15/h7-10,12-13,24H,11H2,1-6H3
InChIKeyVEOSTCUCKKOJLG-UHFFFAOYSA-N
XLogP4.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate (CID 86579875) is propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate is Cc1c(Cc2ccc(F)cc2)cnc(C(=O)OC(C)C)c1NOC(C)(C)C.
What is the InChIKey of propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate?
The InChIKey is VEOSTCUCKKOJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-13(2)26-20(25)19-18(24-27-21(4,5)6)14(3)16(12-23-19)11-15-7-9-17(22)10-8-15/h7-10,12-13,24H,11H2,1-6H3.
What are the key properties of propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate?
propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(4-fluorophenyl)methyl]-4-methyl-3-[(2-methylpropan-2-yl)oxyamino]pyridine-2-carboxylate is sourced from PubChem (CID 86579875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).