1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid

C13H13Cl2NO4 — CID 63033015

IUPAC1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO4/c14-9-1-2-10(15)11(5-9)20-7-12(17)16-4-3-8(6-16)13(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19)
InChIKeyUUUCGCQWURDJKY-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.31
Rot. Bonds4

About 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63033015) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63033015
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H13Cl2NO4/c14-9-1-2-10(15)11(5-9)20-7-12(17)16-4-3-8(6-16)13(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19)
InChIKeyUUUCGCQWURDJKY-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63032157
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55466170
(3R)-1-[2-(2,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 8578422
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
1-[2-(2,5-dichlorophenoxy)acetyl]-N,N-dimethylpiperidine-4-carboxamide
CID 99165656
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
1-[2-(2,6-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119354980
2-(2,5-dichlorophenoxy)-1-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55672943
2-(2,5-dichlorophenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538465
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(2,5-dichlorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119542676

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 63033015) is 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UUUCGCQWURDJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c14-9-1-2-10(15)11(5-9)20-7-12(17)16-4-3-8(6-16)13(18)19/h1-2,5,8H,3-4,6-7H2,(H,18,19).
What are the key properties of 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 318.16 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63033015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).