ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate

C14H17NO3 — CID 58229031

IUPACethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
SMILESCCOC(=O)C(=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)13(16)11-5-7-12(8-6-11)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeyILFNKKYFLBAOLP-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.03
Rot. Bonds4

About ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate

ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate (PubChem CID 58229031) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
PubChem CID58229031
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate
SMILESCCOC(=O)C(=O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C14H17NO3/c1-2-18-14(17)13(16)11-5-7-12(8-6-11)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3
InChIKeyILFNKKYFLBAOLP-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.03
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 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
CID 144811360
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 3-[4-(azepan-1-yl)phenyl]propanoate
CID 59859896
ethyl (Z)-3-amino-3-[4-(aziridin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 170190466
ethyl 2-oxo-2-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]acetate
CID 117411933
amino 4-pyrrolidin-1-ylbenzoate
CID 23055620
ethyl 4-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 110672935
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
4-pyrrolidin-1-ylbenzohydrazide;hydrochloride
CID 163230065
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
ethyl 2-(6-hydroxynaphthalen-2-yl)-2-oxoacetate
CID 53231119

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate?
The IUPAC name of ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate (CID 58229031) is ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate is CCOC(=O)C(=O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate?
The InChIKey is ILFNKKYFLBAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-18-14(17)13(16)11-5-7-12(8-6-11)15-9-3-4-10-15/h5-8H,2-4,9-10H2,1H3.
What are the key properties of ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate?
ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate has a molecular weight of 247.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetate is sourced from PubChem (CID 58229031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).