1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid

C22H19F3N2O4 — CID 118325037

IUPAC1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(N3C(=O)C4(CCC4)Oc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)14-5-6-17-18(9-14)31-21(7-2-8-21)20(30)27(17)16-4-1-3-15(10-16)26-11-13(12-26)19(28)29/h1,3-6,9-10,13H,2,7-8,11-12H2,(H,28,29)
InChIKeyVPNZXRSNRJLSEW-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.21
Rot. Bonds3

About 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid

1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325037) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325037
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(N3C(=O)C4(CCC4)Oc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)14-5-6-17-18(9-14)31-21(7-2-8-21)20(30)27(17)16-4-1-3-15(10-16)26-11-13(12-26)19(28)29/h1,3-6,9-10,13H,2,7-8,11-12H2,(H,28,29)
InChIKeyVPNZXRSNRJLSEW-UHFFFAOYSA-N
XLogP4.21
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid (CID 118325037) is 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(N3C(=O)C4(CCC4)Oc4cc(C(F)(F)F)ccc43)c2)C1.
What is the InChIKey of 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is VPNZXRSNRJLSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c23-22(24,25)14-5-6-17-18(9-14)31-21(7-2-8-21)20(30)27(17)16-4-1-3-15(10-16)26-11-13(12-26)19(28)29/h1,3-6,9-10,13H,2,7-8,11-12H2,(H,28,29).
What are the key properties of 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 432.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).