1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H16ClNO5 — CID 43171340

IUPAC1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(Cl)c(OCC(=O)N2CC(O)CC2C(=O)O)c1
InChIInChI=1S/C14H16ClNO5/c1-8-2-3-10(15)12(4-8)21-7-13(18)16-6-9(17)5-11(16)14(19)20/h2-4,9,11,17H,5-7H2,1H3,(H,19,20)
InChIKeyJTWSIWQXBOKWOQ-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.07
Rot. Bonds4

About 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43171340) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43171340
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(Cl)c(OCC(=O)N2CC(O)CC2C(=O)O)c1
InChIInChI=1S/C14H16ClNO5/c1-8-2-3-10(15)12(4-8)21-7-13(18)16-6-9(17)5-11(16)14(19)20/h2-4,9,11,17H,5-7H2,1H3,(H,19,20)
InChIKeyJTWSIWQXBOKWOQ-UHFFFAOYSA-N
XLogP1.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-1-[2-(2,4-dichlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713514
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
(2S)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 61153100
(2S,4R)-4-hydroxy-1-[2-(2-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 63855651
1-[2-(3-chlorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356795
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306
2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761
(2R,4R)-4-hydroxy-1-[2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetyl]pyrrolidine-2-carboxylic acid
CID 79000771
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680353
(2S,4R)-1-[2-(4-fluorophenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857293

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 43171340) is 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1ccc(Cl)c(OCC(=O)N2CC(O)CC2C(=O)O)c1.
What is the InChIKey of 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JTWSIWQXBOKWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO5/c1-8-2-3-10(15)12(4-8)21-7-13(18)16-6-9(17)5-11(16)14(19)20/h2-4,9,11,17H,5-7H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 313.74 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43171340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).