2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid

C12H15ClN2O3 — CID 117429830

IUPAC2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
SMILESCN1CC(Oc2ccc(C(N)C(=O)O)cc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c1-15-5-8(6-15)18-10-3-2-7(4-9(10)13)11(14)12(16)17/h2-4,8,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyISENHVGPBXMLRI-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.12
Rot. Bonds4

About 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid

2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid (PubChem CID 117429830) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
PubChem CID117429830
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid
SMILESCN1CC(Oc2ccc(C(N)C(=O)O)cc2Cl)C1
InChIInChI=1S/C12H15ClN2O3/c1-15-5-8(6-15)18-10-3-2-7(4-9(10)13)11(14)12(16)17/h2-4,8,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyISENHVGPBXMLRI-UHFFFAOYSA-N
XLogP1.12
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117458481
2-amino-2-[3-chloro-4-(thietan-3-yloxy)phenyl]acetic acid
CID 117437097
methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117460126
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
2-amino-2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid
CID 82478288
methyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-hydroxyacetate
CID 117482639
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanol
CID 117430111
2-[3-chloro-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117456013
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117499178
1-[3-chloro-4-(1-methylpiperidin-4-yl)oxyphenyl]ethanamine
CID 62910695
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid?
The IUPAC name of 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid (CID 117429830) is 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid?
The canonical SMILES for 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid is CN1CC(Oc2ccc(C(N)C(=O)O)cc2Cl)C1.
What is the InChIKey of 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid?
The InChIKey is ISENHVGPBXMLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15-5-8(6-15)18-10-3-2-7(4-9(10)13)11(14)12(16)17/h2-4,8,11H,5-6,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid?
2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid has a molecular weight of 270.72 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-chloro-4-(1-methylazetidin-3-yl)oxyphenyl]acetic acid is sourced from PubChem (CID 117429830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).