methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate

C14H16FNO4 — CID 118454827

IUPACmethyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(O)c(CN2CC(C)CC2=O)cc1F
InChIInChI=1S/C14H16FNO4/c1-8-3-13(18)16(6-8)7-9-4-11(15)10(5-12(9)17)14(19)20-2/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyNERUGQPQSRHIRJ-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.69
Rot. Bonds3

About methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate

methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 118454827) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID118454827
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(O)c(CN2CC(C)CC2=O)cc1F
InChIInChI=1S/C14H16FNO4/c1-8-3-13(18)16(6-8)7-9-4-11(15)10(5-12(9)17)14(19)20-2/h4-5,8,17H,3,6-7H2,1-2H3
InChIKeyNERUGQPQSRHIRJ-UHFFFAOYSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate (CID 118454827) is methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1cc(O)c(CN2CC(C)CC2=O)cc1F.
What is the InChIKey of methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is NERUGQPQSRHIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-8-3-13(18)16(6-8)7-9-4-11(15)10(5-12(9)17)14(19)20-2/h4-5,8,17H,3,6-7H2,1-2H3.
What are the key properties of methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 281.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 118454827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).