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

C13H16ClNO3 — CID 117427299

IUPACmethyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(C2CN(C)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-15-6-9(7-15)10-4-3-8(5-11(10)14)12(16)13(17)18-2/h3-5,9,12,16H,6-7H2,1-2H3
InChIKeyZQAUOVZKATUCAW-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.58
Rot. Bonds3

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

methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate (PubChem CID 117427299) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
PubChem CID117427299
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(C2CN(C)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO3/c1-15-6-9(7-15)10-4-3-8(5-11(10)14)12(16)13(17)18-2/h3-5,9,12,16H,6-7H2,1-2H3
InChIKeyZQAUOVZKATUCAW-UHFFFAOYSA-N
XLogP1.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117460126
ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate
CID 117479380
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
CID 117387283
methyl 2-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-hydroxyacetate
CID 117481301
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
methyl 2-[2-chloro-4-(1-fluoroethyl)phenyl]-2-hydroxyacetate
CID 117369181
1-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-(methylamino)ethanone
CID 117384828
methyl 2-hydroxy-2-[3-(4-methylpiperazin-1-yl)phenyl]acetate
CID 117415412
methyl 2-hydroxy-2-(3-methoxy-4-propan-2-ylphenyl)acetate
CID 117349069
methyl 2-hydroxy-2-[3-(thian-4-yl)phenyl]acetate
CID 117420311
methyl 2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetate
CID 117494142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate (CID 117427299) is methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate is COC(=O)C(O)c1ccc(C2CN(C)C2)c(Cl)c1.
What is the InChIKey of methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate?
The InChIKey is ZQAUOVZKATUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-15-6-9(7-15)10-4-3-8(5-11(10)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)phenyl]-2-hydroxyacetate?
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate has a molecular weight of 269.73 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117427299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).