2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid

C13H15N3O4 — CID 162673162

IUPAC2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid
SMILESNc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-9-3-1-8(2-4-9)7-15-13(20)16-10(5-11(16)17)6-12(18)19/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19)
InChIKeyUBHRWWXXRDLVQL-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.55
Rot. Bonds4

About 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid

2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid (PubChem CID 162673162) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid
PubChem CID162673162
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid
SMILESNc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-9-3-1-8(2-4-9)7-15-13(20)16-10(5-11(16)17)6-12(18)19/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19)
InChIKeyUBHRWWXXRDLVQL-UHFFFAOYSA-N
XLogP0.55
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid (CID 162673162) is 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid is Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)O)cc1.
What is the InChIKey of 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid?
The InChIKey is UBHRWWXXRDLVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-9-3-1-8(2-4-9)7-15-13(20)16-10(5-11(16)17)6-12(18)19/h1-4,10H,5-7,14H2,(H,15,20)(H,18,19).
What are the key properties of 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid?
2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid is sourced from PubChem (CID 162673162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).