2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid

C19H18ClN3O6 — CID 67440017

IUPAC2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESCC(=O)Nc1ccc(CN2OCC3(O2)ON(CC(=O)O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C19H18ClN3O6/c1-12(24)21-15-5-2-13(3-6-15)9-23-27-11-19(29-23)16-8-14(20)4-7-17(16)22(28-19)10-18(25)26/h2-8H,9-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyPSRGFIKGOVTTFW-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.67
Rot. Bonds5

About 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid

2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid (PubChem CID 67440017) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
PubChem CID67440017
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Name2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESCC(=O)Nc1ccc(CN2OCC3(O2)ON(CC(=O)O)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C19H18ClN3O6/c1-12(24)21-15-5-2-13(3-6-15)9-23-27-11-19(29-23)16-8-14(20)4-7-17(16)22(28-19)10-18(25)26/h2-8H,9-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyPSRGFIKGOVTTFW-UHFFFAOYSA-N
XLogP2.67
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The IUPAC name of 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid (CID 67440017) is 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid is CC(=O)Nc1ccc(CN2OCC3(O2)ON(CC(=O)O)c2ccc(Cl)cc23)cc1.
What is the InChIKey of 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The InChIKey is PSRGFIKGOVTTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c1-12(24)21-15-5-2-13(3-6-15)9-23-27-11-19(29-23)16-8-14(20)4-7-17(16)22(28-19)10-18(25)26/h2-8H,9-11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid has a molecular weight of 419.82 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-acetamidophenyl)methyl]-5'-chlorospiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid is sourced from PubChem (CID 67440017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).