2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C13H14ClIN2O4 — CID 107628223

IUPAC2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)Nc2ccc(Cl)cc2I)C1
InChIInChI=1S/C13H14ClIN2O4/c1-13(21-5-11(18)19)6-17(7-13)12(20)16-10-3-2-8(14)4-9(10)15/h2-4H,5-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyMZVFFPIYNPZAEU-UHFFFAOYSA-N
MW424.62 g/mol
LogP2.65
Rot. Bonds4

About 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 107628223) has the molecular formula C13H14ClIN2O4 and a molecular weight of 424.62 g/mol. Its IUPAC name is 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID107628223
Molecular FormulaC13H14ClIN2O4
Molecular Weight424.62 g/mol
Exact Mass423.97
IUPAC Name2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)Nc2ccc(Cl)cc2I)C1
InChIInChI=1S/C13H14ClIN2O4/c1-13(21-5-11(18)19)6-17(7-13)12(20)16-10-3-2-8(14)4-9(10)15/h2-4H,5-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyMZVFFPIYNPZAEU-UHFFFAOYSA-N
XLogP2.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-iodophenyl)-4-methylpiperidine-1-carboxamide
CID 103767711
2-[1-[(2-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658478
2-[1-[(3-ethynylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658442
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
2-[3-methyl-1-[(4-methyloxan-4-yl)carbamoyl]azetidin-3-yl]oxyacetic acid
CID 102659156
N-(5-chloro-2-methoxyphenyl)-3-methyl-3-phenylazetidine-1-carboxamide
CID 166245286
N-(4-chloro-2-iodophenyl)-5-methylpyrazine-2-carboxamide
CID 113257804
5-(4-chloro-2-iodoanilino)-5-oxopentanoic acid
CID 104573932
1-[(4-chloro-2-iodophenyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 107628481
N-(4-chloro-2-iodophenyl)-3-methoxypropanamide
CID 103766747
2-[1-(3,5-dichlorophenyl)sulfonyl-3-methylazetidin-3-yl]oxyacetic acid
CID 102657796
2-bromo-N-(4-chloro-2-iodophenyl)acetamide
CID 107624932

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 107628223) is 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)Nc2ccc(Cl)cc2I)C1.
What is the InChIKey of 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is MZVFFPIYNPZAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClIN2O4/c1-13(21-5-11(18)19)6-17(7-13)12(20)16-10-3-2-8(14)4-9(10)15/h2-4H,5-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 424.62 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-2-iodophenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 107628223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).