1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid

C13H13Cl2NO3 — CID 70558273

IUPAC1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-13(12(18)19)4-5-16(13)11(17)6-8-2-3-9(14)7-10(8)15/h2-3,7H,4-6H2,1H3,(H,18,19)
InChIKeyPIGFSCVEEAFXMX-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.61
Rot. Bonds3

About 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid

1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid (PubChem CID 70558273) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
PubChem CID70558273
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO3/c1-13(12(18)19)4-5-16(13)11(17)6-8-2-3-9(14)7-10(8)15/h2-3,7H,4-6H2,1H3,(H,18,19)
InChIKeyPIGFSCVEEAFXMX-UHFFFAOYSA-N
XLogP2.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid (CID 70558273) is 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid is CC1(C(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
The InChIKey is PIGFSCVEEAFXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-13(12(18)19)4-5-16(13)11(17)6-8-2-3-9(14)7-10(8)15/h2-3,7H,4-6H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid?
1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid has a molecular weight of 302.16 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 70558273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).