2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid

C16H14ClN3O5 — CID 67433888

IUPAC2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid
SMILESO=C(O)CN1OC2(NON(Cc3ccccc3)O2)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClN3O5/c17-12-6-7-14-13(8-12)16(23-19(14)10-15(21)22)18-25-20(24-16)9-11-4-2-1-3-5-11/h1-8,18H,9-10H2,(H,21,22)
InChIKeyCBDIILXBJKEHSX-UHFFFAOYSA-N
MW363.76 g/mol
LogP2.17
Rot. Bonds4

About 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid

2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid (PubChem CID 67433888) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid
PubChem CID67433888
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid
SMILESO=C(O)CN1OC2(NON(Cc3ccccc3)O2)c2cc(Cl)ccc21
InChIInChI=1S/C16H14ClN3O5/c17-12-6-7-14-13(8-12)16(23-19(14)10-15(21)22)18-25-20(24-16)9-11-4-2-1-3-5-11/h1-8,18H,9-10H2,(H,21,22)
InChIKeyCBDIILXBJKEHSX-UHFFFAOYSA-N
XLogP2.17
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid (CID 67433888) is 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid is O=C(O)CN1OC2(NON(Cc3ccccc3)O2)c2cc(Cl)ccc21.
What is the InChIKey of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid?
The InChIKey is CBDIILXBJKEHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c17-12-6-7-14-13(8-12)16(23-19(14)10-15(21)22)18-25-20(24-16)9-11-4-2-1-3-5-11/h1-8,18H,9-10H2,(H,21,22).
What are the key properties of 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid?
2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid has a molecular weight of 363.76 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5'-chlorospiro[1,3,2,4-dioxadiazolidine-5,3'-2,1-benzoxazole]-1'-yl)acetic acid is sourced from PubChem (CID 67433888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).