2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

C14H17BrN2O4 — CID 102658906

IUPAC2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(NC(=O)N2CC(C)(OCC(=O)O)C2)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-9-3-4-10(5-11(9)15)16-13(20)17-7-14(2,8-17)21-6-12(18)19/h3-5H,6-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUTRPZFOPNOJFGZ-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.46
Rot. Bonds4

About 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid

2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102658906) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102658906
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
SMILESCc1ccc(NC(=O)N2CC(C)(OCC(=O)O)C2)cc1Br
InChIInChI=1S/C14H17BrN2O4/c1-9-3-4-10(5-11(9)15)16-13(20)17-7-14(2,8-17)21-6-12(18)19/h3-5H,6-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUTRPZFOPNOJFGZ-UHFFFAOYSA-N
XLogP2.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid (CID 102658906) is 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is Cc1ccc(NC(=O)N2CC(C)(OCC(=O)O)C2)cc1Br.
What is the InChIKey of 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is UTRPZFOPNOJFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-9-3-4-10(5-11(9)15)16-13(20)17-7-14(2,8-17)21-6-12(18)19/h3-5H,6-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 357.20 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-4-methylphenyl)carbamoyl]-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102658906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).