2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid

C14H16ClNO4 — CID 91275230

IUPAC2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid
SMILESCCc1cc(Cl)cc(C2CNC(OC(=O)C(=O)O)C2)c1
InChIInChI=1S/C14H16ClNO4/c1-2-8-3-9(5-11(15)4-8)10-6-12(16-7-10)20-14(19)13(17)18/h3-5,10,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyFYJWBVZFCFGCCS-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.93
Rot. Bonds3

About 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid

2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid (PubChem CID 91275230) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid
PubChem CID91275230
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid
SMILESCCc1cc(Cl)cc(C2CNC(OC(=O)C(=O)O)C2)c1
InChIInChI=1S/C14H16ClNO4/c1-2-8-3-9(5-11(15)4-8)10-6-12(16-7-10)20-14(19)13(17)18/h3-5,10,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyFYJWBVZFCFGCCS-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(3,5-Dichlorophenyl)pyrrolidin-2-yl] 2-oxopropanoate
CID 90958841
2-[4-(3,5-Dichlorophenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid
CID 149109994

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid (CID 91275230) is 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid is CCc1cc(Cl)cc(C2CNC(OC(=O)C(=O)O)C2)c1.
What is the InChIKey of 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid?
The InChIKey is FYJWBVZFCFGCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-2-8-3-9(5-11(15)4-8)10-6-12(16-7-10)20-14(19)13(17)18/h3-5,10,12,16H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid?
2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid has a molecular weight of 297.74 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-5-ethylphenyl)pyrrolidin-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 91275230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).