methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate

C12H9FN2O3 — CID 91386530

IUPACmethyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1(c2ccc(F)cn2)C=CC=N1
InChIInChI=1S/C12H9FN2O3/c1-18-11(17)10(16)12(5-2-6-15-12)9-4-3-8(13)7-14-9/h2-7H,1H3
InChIKeyOESPMYFBEJSGSQ-UHFFFAOYSA-N
MW248.21 g/mol
LogP0.80
Rot. Bonds3

About methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate

methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate (PubChem CID 91386530) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate
PubChem CID91386530
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Namemethyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)C1(c2ccc(F)cn2)C=CC=N1
InChIInChI=1S/C12H9FN2O3/c1-18-11(17)10(16)12(5-2-6-15-12)9-4-3-8(13)7-14-9/h2-7H,1H3
InChIKeyOESPMYFBEJSGSQ-UHFFFAOYSA-N
XLogP0.80
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(5-chloro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate
CID 91383954
methyl 1-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 130655929
6-[2-(2-chloro-5-fluorobenzoyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57156068
methyl 3-(5-fluoro-2-pyridinyl)-3-methyl-2-propan-2-yloxirane-2-carboxylate
CID 83129352
methyl 2-[(5-fluoro-2-pyridinyl)amino]acetate
CID 61312351
6-[2-(cyclopentanecarbonyl)pyrrol-2-yl]pyridine-3-carbonyl chloride
CID 57075872
methyl 2-amino-2-(5-fluoro-2-pyridinyl)acetate
CID 131354217
6-[(5-fluoro-2-pyridinyl)amino]-N-methoxypyridine-3-carboxamide
CID 175915305
ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate
CID 112586733
3-(5-fluoro-2-pyridinyl)-2-(1,2-oxazol-4-ylmethoxy)-2H-pyridine-3-carboxylic acid
CID 143812912
methyl 3-(5-fluoro-2-pyridinyl)-2-hydroxybutanoate
CID 83128638
(2S)-2-(5-fluoro-2-pyridinyl)-2-methoxyacetic acid
CID 167014812

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate (CID 91386530) is methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate is COC(=O)C(=O)C1(c2ccc(F)cn2)C=CC=N1.
What is the InChIKey of methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
The InChIKey is OESPMYFBEJSGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-18-11(17)10(16)12(5-2-6-15-12)9-4-3-8(13)7-14-9/h2-7H,1H3.
What are the key properties of methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate?
methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate has a molecular weight of 248.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-fluoro-2-pyridinyl)pyrrol-2-yl]-2-oxoacetate is sourced from PubChem (CID 91386530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).