2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid

C12H13BrN2O3 — CID 114880202

IUPAC2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid
SMILESNC(=O)c1c(Br)cccc1N1CC(CC(=O)O)C1
InChIInChI=1S/C12H13BrN2O3/c13-8-2-1-3-9(11(8)12(14)18)15-5-7(6-15)4-10(16)17/h1-3,7H,4-6H2,(H2,14,18)(H,16,17)
InChIKeyQYWMUMHJTBZFDK-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.46
Rot. Bonds4

About 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid

2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid (PubChem CID 114880202) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid
PubChem CID114880202
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid
SMILESNC(=O)c1c(Br)cccc1N1CC(CC(=O)O)C1
InChIInChI=1S/C12H13BrN2O3/c13-8-2-1-3-9(11(8)12(14)18)15-5-7(6-15)4-10(16)17/h1-3,7H,4-6H2,(H2,14,18)(H,16,17)
InChIKeyQYWMUMHJTBZFDK-UHFFFAOYSA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.46
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-2-carbamoylphenyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid (CID 114880202) is 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid is NC(=O)c1c(Br)cccc1N1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid?
The InChIKey is QYWMUMHJTBZFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-2-1-3-9(11(8)12(14)18)15-5-7(6-15)4-10(16)17/h1-3,7H,4-6H2,(H2,14,18)(H,16,17).
What are the key properties of 2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid?
2-[1-(3-bromo-2-carbamoylphenyl)azetidin-3-yl]acetic acid has a molecular weight of 313.15 g/mol, XLogP of 1.46, 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-2-carbamoylphenyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 114880202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).