1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid

C14H17Cl2NO3 — CID 79372120

IUPAC1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCOc1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-9-10(14(18)19)5-6-17(9)7-8-20-13-11(15)3-2-4-12(13)16/h2-4,9-10H,5-8H2,1H3,(H,18,19)
InChIKeyBFWJVSDEGXWMNS-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372120) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372120
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCOc1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-9-10(14(18)19)5-6-17(9)7-8-20-13-11(15)3-2-4-12(13)16/h2-4,9-10H,5-8H2,1H3,(H,18,19)
InChIKeyBFWJVSDEGXWMNS-UHFFFAOYSA-N
XLogP3.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372112
1-[2-(2-ethoxyphenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369952
2-methyl-1-(2-phenylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 79370157
1-[2-(2-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102785697
1-[(5-chloroquinolin-8-yl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 115960560
1-[[3-(methoxymethyl)phenyl]methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383252
2-[2-(2,6-dichlorophenoxy)ethyl]-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 55411660
1-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 104792772
1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370835
1-[2-[2-(2-chloro-6-methylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 2888311
(2R,3S)-1-(furan-2-ylmethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 96615458
1-[2-(2-chlorophenoxy)ethyl]-3-methylpiperidine-2-carboxylic acid
CID 107072550

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79372120) is 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1CCOc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BFWJVSDEGXWMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-9-10(14(18)19)5-6-17(9)7-8-20-13-11(15)3-2-4-12(13)16/h2-4,9-10H,5-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 318.20 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenoxy)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).