[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate

C18H20F3N3O5 — CID 67585559

IUPAC[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate
SMILESCC(=O)OC(c1noc(C(F)(F)F)n1)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H20F3N3O5/c1-10(2)13(22-17(26)27-9-12-7-5-4-6-8-12)14(28-11(3)25)15-23-16(29-24-15)18(19,20)21/h4-8,10,13-14H,9H2,1-3H3,(H,22,26)/t13-,14?/m0/s1
InChIKeyCSDZAWIBSSPBCY-LSLKUGRBSA-N
MW415.37 g/mol
LogP3.64
Rot. Bonds7

About [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate

[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate (PubChem CID 67585559) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate.

Molecular Properties

Compound Name[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate
PubChem CID67585559
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate
SMILESCC(=O)OC(c1noc(C(F)(F)F)n1)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C18H20F3N3O5/c1-10(2)13(22-17(26)27-9-12-7-5-4-6-8-12)14(28-11(3)25)15-23-16(29-24-15)18(19,20)21/h4-8,10,13-14H,9H2,1-3H3,(H,22,26)/t13-,14?/m0/s1
InChIKeyCSDZAWIBSSPBCY-LSLKUGRBSA-N
XLogP3.64
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate?
The IUPAC name of [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate (CID 67585559) is [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate.
What is the SMILES notation for [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate?
The canonical SMILES for [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate is CC(=O)OC(c1noc(C(F)(F)F)n1)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate?
The InChIKey is CSDZAWIBSSPBCY-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-10(2)13(22-17(26)27-9-12-7-5-4-6-8-12)14(28-11(3)25)15-23-16(29-24-15)18(19,20)21/h4-8,10,13-14H,9H2,1-3H3,(H,22,26)/t13-,14?/m0/s1.
What are the key properties of [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate?
[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate has a molecular weight of 415.37 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-2-(phenylmethoxycarbonylamino)-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]butyl] acetate is sourced from PubChem (CID 67585559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).