1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

C14H16ClNO4 — CID 63032157

IUPAC1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H16ClNO4/c1-9-6-11(15)2-3-12(9)20-8-13(17)16-5-4-10(7-16)14(18)19/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyZSPVOMGSWLLMHB-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.96
Rot. Bonds4

About 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid

1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63032157) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID63032157
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H16ClNO4/c1-9-6-11(15)2-3-12(9)20-8-13(17)16-5-4-10(7-16)14(18)19/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyZSPVOMGSWLLMHB-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
2-[(2R)-4-[2-(4-chloro-2-methylphenoxy)acetyl]morpholin-2-yl]acetic acid
CID 125118700
2-(4-chloro-2-methylphenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone
CID 119621572
2-(4-chloro-2-methylphenoxy)-1-(3,4-dihydroxy-4-methylpiperidin-1-yl)ethanone
CID 156607082
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
(3S)-1-[2-(2,4-dichlorophenoxy)acetyl]-N-ethylpyrrolidine-3-carboxamide
CID 97141170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid (CID 63032157) is 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is Cc1cc(Cl)ccc1OCC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZSPVOMGSWLLMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9-6-11(15)2-3-12(9)20-8-13(17)16-5-4-10(7-16)14(18)19/h2-3,6,10H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).