1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C14H15ClFNO4 — CID 63721887

IUPAC1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(F)cc2Cl)CC1C(=O)O
InChIInChI=1S/C14H15ClFNO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(16)4-11(12)15/h2-4,8,10H,5-7H2,1H3,(H,19,20)
InChIKeyNGHSHERKBHVREY-UHFFFAOYSA-N
MW315.73 g/mol
LogP2.04
Rot. Bonds4

About 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63721887) has the molecular formula C14H15ClFNO4 and a molecular weight of 315.73 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63721887
Molecular FormulaC14H15ClFNO4
Molecular Weight315.73 g/mol
Exact Mass315.07
IUPAC Name1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)COc2ccc(F)cc2Cl)CC1C(=O)O
InChIInChI=1S/C14H15ClFNO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(16)4-11(12)15/h2-4,8,10H,5-7H2,1H3,(H,19,20)
InChIKeyNGHSHERKBHVREY-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721201
2-(2-chloro-4-fluorophenoxy)-1-morpholin-4-ylethanone
CID 17190853
2-(2-chloro-4-fluorophenoxy)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 39389860
2-(2-chloro-4-fluorophenoxy)-1-[(1S,6S)-6-methyl-1-oxo-1,4-thiazepan-4-yl]ethanone
CID 124736122
1-[2-(2-chloro-4-fluorophenoxy)acetyl]piperidine-4-carboxamide
CID 30504708
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
2-(2-chloro-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767331
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
(3S,4S)-1-[3-(3-chloro-4-methoxyphenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953263
3-(2-chloro-4-fluorophenoxy)-1-[(3S,5R)-3,4,5-trihydroxypiperidin-1-yl]propan-1-one
CID 166254986
2-(2,4-difluorophenoxy)-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124614028

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63721887) is 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(C(=O)COc2ccc(F)cc2Cl)CC1C(=O)O.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NGHSHERKBHVREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO4/c1-8-5-17(6-10(8)14(19)20)13(18)7-21-12-3-2-9(16)4-11(12)15/h2-4,8,10H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 315.73 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).