2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid

C17H13Cl2FN2O5 — CID 69093073

IUPAC2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESO=C(O)CN1O[C@]2(CON(Cc3cc(Cl)ccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C17H13Cl2FN2O5/c18-11-1-3-14(20)10(5-11)7-22-25-9-17(27-22)13-6-12(19)2-4-15(13)21(26-17)8-16(23)24/h1-6H,7-9H2,(H,23,24)/t17-/m0/s1
InChIKeyJGKNGPXWWAQZHJ-KRWDZBQOSA-N
MW415.20 g/mol
LogP3.50
Rot. Bonds4

About 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid

2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid (PubChem CID 69093073) has the molecular formula C17H13Cl2FN2O5 and a molecular weight of 415.20 g/mol. Its IUPAC name is 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
PubChem CID69093073
Molecular FormulaC17H13Cl2FN2O5
Molecular Weight415.20 g/mol
Exact Mass414.02
IUPAC Name2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid
SMILESO=C(O)CN1O[C@]2(CON(Cc3cc(Cl)ccc3F)O2)c2cc(Cl)ccc21
InChIInChI=1S/C17H13Cl2FN2O5/c18-11-1-3-14(20)10(5-11)7-22-25-9-17(27-22)13-6-12(19)2-4-15(13)21(26-17)8-16(23)24/h1-6H,7-9H2,(H,23,24)/t17-/m0/s1
InChIKeyJGKNGPXWWAQZHJ-KRWDZBQOSA-N
XLogP3.50
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[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

Related Compounds

2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid
CID 67433888
2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 88982642
2-[(4S)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-3-methyl-5-methylidene-2,2'-dioxospiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 88982641
2-[(4R)-5'-chloro-1-[(5-chloro-2-fluorophenyl)methyl]-2,2',5-trioxo-3-propylspiro[imidazolidine-4,3'-indole]-1'-yl]acetic acid
CID 50902823
2-[5-chloro-1'-[(2,5-dichlorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949481
2-[5-chloro-1'-[(2,4-difluorophenyl)methyl]-2,2',5'-trioxospiro[indole-3,3'-pyrrolidine]-1-yl]acetic acid
CID 15949680
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 114866930
2-[carboxymethyl-[(5-chloro-2-fluorophenyl)methyl]amino]acetic acid
CID 114866921
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114866947
2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid
CID 43521874

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The IUPAC name of 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid (CID 69093073) is 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The canonical SMILES for 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid is O=C(O)CN1O[C@]2(CON(Cc3cc(Cl)ccc3F)O2)c2cc(Cl)ccc21.
What is the InChIKey of 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
The InChIKey is JGKNGPXWWAQZHJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O5/c18-11-1-3-14(20)10(5-11)7-22-25-9-17(27-22)13-6-12(19)2-4-15(13)21(26-17)8-16(23)24/h1-6H,7-9H2,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid?
2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid has a molecular weight of 415.20 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5'-chloro-2-[(5-chloro-2-fluorophenyl)methyl]spiro[1,3,2-dioxazolidine-4,3'-2,1-benzoxazole]-1'-yl]acetic acid is sourced from PubChem (CID 69093073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).