2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid

C13H14ClNO4 — CID 117456013

IUPAC2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
SMILESCN1CCC(Oc2ccc(C(=O)C(=O)O)cc2Cl)C1
InChIInChI=1S/C13H14ClNO4/c1-15-5-4-9(7-15)19-11-3-2-8(6-10(11)14)12(16)13(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,17,18)
InChIKeyGWXVIFDDKPCROR-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.69
Rot. Bonds4

About 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid

2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid (PubChem CID 117456013) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
PubChem CID117456013
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
SMILESCN1CCC(Oc2ccc(C(=O)C(=O)O)cc2Cl)C1
InChIInChI=1S/C13H14ClNO4/c1-15-5-4-9(7-15)19-11-3-2-8(6-10(11)14)12(16)13(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,17,18)
InChIKeyGWXVIFDDKPCROR-UHFFFAOYSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-2-oxoacetic acid
CID 117473278
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
N-[4-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamothioylamino]phenyl]acetamide
CID 15954898
O-[[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]hydroxylamine
CID 117395405
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanol
CID 117430111
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
[3-chloro-4-methyl-5-(1-methylpyrrolidin-3-yl)oxyphenyl]carbamic acid
CID 172837352

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid (CID 117456013) is 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid is CN1CCC(Oc2ccc(C(=O)C(=O)O)cc2Cl)C1.
What is the InChIKey of 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid?
The InChIKey is GWXVIFDDKPCROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-15-5-4-9(7-15)19-11-3-2-8(6-10(11)14)12(16)13(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid?
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid has a molecular weight of 283.71 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid is sourced from PubChem (CID 117456013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).