methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate

C13H18F3N3O4 — CID 58488247

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cn1cnc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3N3O4/c1-12(2,3)23-11(21)18-8(10(20)22-4)5-19-6-9(17-7-19)13(14,15)16/h6-8H,5H2,1-4H3,(H,18,21)/t8-/m0/s1
InChIKeyQNKXGROJHVKOSZ-QMMMGPOBSA-N
MW337.30 g/mol
LogP1.97
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate (PubChem CID 58488247) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
PubChem CID58488247
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)[C@H](Cn1cnc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3N3O4/c1-12(2,3)23-11(21)18-8(10(20)22-4)5-19-6-9(17-7-19)13(14,15)16/h6-8H,5H2,1-4H3,(H,18,21)/t8-/m0/s1
InChIKeyQNKXGROJHVKOSZ-QMMMGPOBSA-N
XLogP1.97
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate (CID 58488247) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate is COC(=O)[C@H](Cn1cnc(C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The InChIKey is QNKXGROJHVKOSZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-12(2,3)23-11(21)18-8(10(20)22-4)5-19-6-9(17-7-19)13(14,15)16/h6-8H,5H2,1-4H3,(H,18,21)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate has a molecular weight of 337.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 58488247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).