[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate

C18H16FNO3 — CID 33089114

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)Oc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H16FNO3/c1-12-4-5-13(19)11-16(12)18(22)23-15-8-6-14(7-9-15)20-10-2-3-17(20)21/h4-9,11H,2-3,10H2,1H3
InChIKeyDTIBGJGWPLDGAU-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.48
Rot. Bonds3

About [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate

[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate (PubChem CID 33089114) has the molecular formula C18H16FNO3 and a molecular weight of 313.33 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate
PubChem CID33089114
Molecular FormulaC18H16FNO3
Molecular Weight313.33 g/mol
Exact Mass313.11
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate
SMILESCc1ccc(F)cc1C(=O)Oc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C18H16FNO3/c1-12-4-5-13(19)11-16(12)18(22)23-15-8-6-14(7-9-15)20-10-2-3-17(20)21/h4-9,11H,2-3,10H2,1H3
InChIKeyDTIBGJGWPLDGAU-UHFFFAOYSA-N
XLogP3.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-oxopyrrolidin-1-yl)phenyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 51218356
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 51256909
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(2-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 134026276
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 46611878
[4-(2-oxopyrrolidin-1-yl)phenyl] furan-3-carboxylate
CID 34144593
5-fluoro-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-2-methylbenzamide
CID 29325483
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 46611893
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-phenoxypyridine-3-carboxylate
CID 51110358
(5-fluoro-2-methoxyphenyl)methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952819
[4-(2-oxopyrrolidin-1-yl)phenyl] 6-methoxy-1H-indole-2-carboxylate
CID 51117028
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
[4-(2-oxopyrrolidin-1-yl)phenyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30042815

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate (CID 33089114) is [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate is Cc1ccc(F)cc1C(=O)Oc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate?
The InChIKey is DTIBGJGWPLDGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO3/c1-12-4-5-13(19)11-16(12)18(22)23-15-8-6-14(7-9-15)20-10-2-3-17(20)21/h4-9,11H,2-3,10H2,1H3.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate has a molecular weight of 313.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate is sourced from PubChem (CID 33089114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).