methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate

C13H16ClNO4 — CID 117460126

IUPACmethyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(OC2CN(C)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-15-6-9(7-15)19-11-4-3-8(5-10(11)14)12(16)13(17)18-2/h3-5,9,12,16H,6-7H2,1-2H3
InChIKeyUQYSXFSCBNLOQL-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.24
Rot. Bonds4

About methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate

methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate (PubChem CID 117460126) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
PubChem CID117460126
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(OC2CN(C)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-15-6-9(7-15)19-11-4-3-8(5-10(11)14)12(16)13(17)18-2/h3-5,9,12,16H,6-7H2,1-2H3
InChIKeyUQYSXFSCBNLOQL-UHFFFAOYSA-N
XLogP1.24
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
CID 117429830
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
CID 117427299
methyl 2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetate
CID 117494142
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
CID 117481301
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanol
CID 117430111
methyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117477504
1-[3-chloro-4-(1,1-dioxothietan-3-yl)oxyphenyl]ethanol
CID 117443398
methyl 2-[2-chloro-4-(1-fluoroethyl)phenyl]-2-hydroxyacetate
CID 117369181
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate (CID 117460126) is methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate is COC(=O)C(O)c1ccc(OC2CN(C)C2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate?
The InChIKey is UQYSXFSCBNLOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-15-6-9(7-15)19-11-4-3-8(5-10(11)14)12(16)13(17)18-2/h3-5,9,12,16H,6-7H2,1-2H3.
What are the key properties of methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate?
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate has a molecular weight of 285.73 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate is sourced from PubChem (CID 117460126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).