tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate

C18H24F3NO4 — CID 23655255

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO4/c1-16(2,3)25-14(23)13(22-15(24)26-17(4,5)6)11-7-9-12(10-8-11)18(19,20)21/h7-10,13H,1-6H3,(H,22,24)/t13-/m0/s1
InChIKeyFYBDQNHVGCMZJG-ZDUSSCGKSA-N
MW375.39 g/mol
LogP4.61
Rot. Bonds3

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 23655255) has the molecular formula C18H24F3NO4 and a molecular weight of 375.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID23655255
Molecular FormulaC18H24F3NO4
Molecular Weight375.39 g/mol
Exact Mass375.17
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H24F3NO4/c1-16(2,3)25-14(23)13(22-15(24)26-17(4,5)6)11-7-9-12(10-8-11)18(19,20)21/h7-10,13H,1-6H3,(H,22,24)/t13-/m0/s1
InChIKeyFYBDQNHVGCMZJG-ZDUSSCGKSA-N
XLogP4.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate (CID 23655255) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate is CC(C)(C)OC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is FYBDQNHVGCMZJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24F3NO4/c1-16(2,3)25-14(23)13(22-15(24)26-17(4,5)6)11-7-9-12(10-8-11)18(19,20)21/h7-10,13H,1-6H3,(H,22,24)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 375.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 23655255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).