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

C22H21F3N2O3 — CID 118325284

IUPAC1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(N3CC4(CCC4)Oc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)15-5-6-18-19(9-15)30-21(7-2-8-21)13-27(18)17-4-1-3-16(10-17)26-11-14(12-26)20(28)29/h1,3-6,9-10,14H,2,7-8,11-13H2,(H,28,29)
InChIKeyTZHGROUGVIBWCV-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.68
Rot. Bonds3

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

1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118325284) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118325284
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(N3CC4(CCC4)Oc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C22H21F3N2O3/c23-22(24,25)15-5-6-18-19(9-15)30-21(7-2-8-21)13-27(18)17-4-1-3-16(10-17)26-11-14(12-26)20(28)29/h1,3-6,9-10,14H,2,7-8,11-13H2,(H,28,29)
InChIKeyTZHGROUGVIBWCV-UHFFFAOYSA-N
XLogP4.68
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid (CID 118325284) is 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2cccc(N3CC4(CCC4)Oc4cc(C(F)(F)F)ccc43)c2)C1.
What is the InChIKey of 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is TZHGROUGVIBWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c23-22(24,25)15-5-6-18-19(9-15)30-21(7-2-8-21)13-27(18)17-4-1-3-16(10-17)26-11-14(12-26)20(28)29/h1,3-6,9-10,14H,2,7-8,11-13H2,(H,28,29).
What are the key properties of 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 418.42 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(trifluoromethyl)spiro[3H-1,4-benzoxazine-2,1'-cyclobutane]-4-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).