methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate

C14H15ClFNO4 — CID 43410117

IUPACmethyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFNO4/c1-20-14(19)11-3-2-6-17(11)13(18)8-21-12-5-4-9(16)7-10(12)15/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyZNLMOGCGFVCOEG-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.02
Rot. Bonds4

About methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate (PubChem CID 43410117) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
PubChem CID43410117
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Namemethyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)COc1ccc(F)cc1Cl
InChIInChI=1S/C14H15ClFNO4/c1-20-14(19)11-3-2-6-17(11)13(18)8-21-12-5-4-9(16)7-10(12)15/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyZNLMOGCGFVCOEG-UHFFFAOYSA-N
XLogP2.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(2-chloro-4-phenylphenoxy)acetyl]pyrrolidine-2-carboxylate
CID 112809208
2-(2-chloro-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767331
methyl 1-[2-(2-aminophenoxy)acetyl]piperidine-2-carboxylate
CID 61106803
(3R)-4-[2-(2-chloro-4-fluorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513243
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
1-[2-(2,4-difluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 43355976
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
2-(2-chloro-4-fluorophenoxy)-1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 128984307
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
(2S)-1-[2-(4-bromo-2-chlorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 66264562

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate (CID 43410117) is methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)COc1ccc(F)cc1Cl.
What is the InChIKey of methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZNLMOGCGFVCOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c1-20-14(19)11-3-2-6-17(11)13(18)8-21-12-5-4-9(16)7-10(12)15/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 315.73 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-chloro-4-fluorophenoxy)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43410117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).