4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid

C16H17F2NO5 — CID 138681825

IUPAC4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CC(c2cc(F)cc(F)c2)CN1C(=O)O
InChIInChI=1S/C16H17F2NO5/c1-2-24-15(21)7-14(20)13-5-10(8-19(13)16(22)23)9-3-11(17)6-12(18)4-9/h3-4,6,10,13H,2,5,7-8H2,1H3,(H,22,23)
InChIKeyOLLATXFRHBKNKL-UHFFFAOYSA-N
MW341.31 g/mol
LogP2.32
Rot. Bonds5

About 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid

4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid (PubChem CID 138681825) has the molecular formula C16H17F2NO5 and a molecular weight of 341.31 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
PubChem CID138681825
Molecular FormulaC16H17F2NO5
Molecular Weight341.31 g/mol
Exact Mass341.11
IUPAC Name4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CC(c2cc(F)cc(F)c2)CN1C(=O)O
InChIInChI=1S/C16H17F2NO5/c1-2-24-15(21)7-14(20)13-5-10(8-19(13)16(22)23)9-3-11(17)6-12(18)4-9/h3-4,6,10,13H,2,5,7-8H2,1H3,(H,22,23)
InChIKeyOLLATXFRHBKNKL-UHFFFAOYSA-N
XLogP2.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
CID 134368175
4-(2,4-difluorophenyl)-2-ethoxycarbonylpyrrolidine-1-carboxylic acid
CID 134368116
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335
2-[(2,4-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123225680
methyl (2S,4S)-2-[(3,5-difluorophenyl)-fluoromethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66734769
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
ethyl 2-[[3-(4-fluorophenyl)cyclobutyl]amino]acetate
CID 60811082
ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate
CID 117058558
2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123644575
ethyl 3-oxo-3-(1-propylazetidin-3-yl)propanoate
CID 59412172
(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 166283295

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid (CID 138681825) is 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid is CCOC(=O)CC(=O)C1CC(c2cc(F)cc(F)c2)CN1C(=O)O.
What is the InChIKey of 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
The InChIKey is OLLATXFRHBKNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO5/c1-2-24-15(21)7-14(20)13-5-10(8-19(13)16(22)23)9-3-11(17)6-12(18)4-9/h3-4,6,10,13H,2,5,7-8H2,1H3,(H,22,23).
What are the key properties of 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid?
4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid has a molecular weight of 341.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138681825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).