ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate

C14H16FNO3 — CID 117416816

IUPACethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)ccc1N1CCCC1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)13(17)11-9-10(15)5-6-12(11)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHKHCIEYWLJTMQJ-UHFFFAOYSA-N
MW265.28 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate

ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate (PubChem CID 117416816) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate
PubChem CID117416816
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Nameethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)ccc1N1CCCC1
InChIInChI=1S/C14H16FNO3/c1-2-19-14(18)13(17)11-9-10(15)5-6-12(11)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3
InChIKeyHKHCIEYWLJTMQJ-UHFFFAOYSA-N
XLogP2.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
3-amino-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)propan-1-one
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N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
CID 167442574
2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)ethanone
CID 2113330
5-fluoro-N'-hydroxy-2-pyrrolidin-1-ylbenzenecarboximidamide
CID 77016942
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
CID 58229031
ethyl 2-(5-fluoro-1-methylindol-3-yl)-2-oxoacetate
CID 68526851
2-(azocan-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004264
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115
1-(4-fluoro-2-methylphenyl)piperidine;methanol
CID 159526986
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate (CID 117416816) is ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)ccc1N1CCCC1.
What is the InChIKey of ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate?
The InChIKey is HKHCIEYWLJTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-2-19-14(18)13(17)11-9-10(15)5-6-12(11)16-7-3-4-8-16/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate?
ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate has a molecular weight of 265.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-pyrrolidin-1-ylphenyl)-2-oxoacetate is sourced from PubChem (CID 117416816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).