tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate

C22H21F3N2O4 — CID 59029447

IUPACtert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate
SMILESCCc1nc2ccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)cc2o1
InChIInChI=1S/C22H21F3N2O4/c1-5-18-26-16-7-6-13(10-17(16)30-18)27(11-19(28)31-22(2,3)4)21(29)20-14(24)8-12(23)9-15(20)25/h6-10H,5,11H2,1-4H3
InChIKeyOLSHNFSRLLLVCO-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate

tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate (PubChem CID 59029447) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate
PubChem CID59029447
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Nametert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate
SMILESCCc1nc2ccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)cc2o1
InChIInChI=1S/C22H21F3N2O4/c1-5-18-26-16-7-6-13(10-17(16)30-18)27(11-19(28)31-22(2,3)4)21(29)20-14(24)8-12(23)9-15(20)25/h6-10H,5,11H2,1-4H3
InChIKeyOLSHNFSRLLLVCO-UHFFFAOYSA-N
XLogP4.80
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate (CID 59029447) is tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate is CCc1nc2ccc(N(CC(=O)OC(C)(C)C)C(=O)c3c(F)cc(F)cc3F)cc2o1.
What is the InChIKey of tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate?
The InChIKey is OLSHNFSRLLLVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-5-18-26-16-7-6-13(10-17(16)30-18)27(11-19(28)31-22(2,3)4)21(29)20-14(24)8-12(23)9-15(20)25/h6-10H,5,11H2,1-4H3.
What are the key properties of tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate?
tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate has a molecular weight of 434.41 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-ethyl-1,3-benzoxazol-6-yl)-(2,4,6-trifluorobenzoyl)amino]acetate is sourced from PubChem (CID 59029447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).