methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C12H20F3NO4 — CID 11130321

IUPACmethyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](C[C@@H](C)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO4/c1-7(12(13,14)15)6-8(9(17)19-5)16-10(18)20-11(2,3)4/h7-8H,6H2,1-5H3,(H,16,18)/t7-,8+/m1/s1
InChIKeyQNVQAXPLVNYKAQ-SFYZADRCSA-N
MW299.29 g/mol
LogP2.64
Rot. Bonds4

About methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11130321) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11130321
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Namemethyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)[C@H](C[C@@H](C)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO4/c1-7(12(13,14)15)6-8(9(17)19-5)16-10(18)20-11(2,3)4/h7-8H,6H2,1-5H3,(H,16,18)/t7-,8+/m1/s1
InChIKeyQNVQAXPLVNYKAQ-SFYZADRCSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11130321) is methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)[C@H](C[C@@H](C)C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is QNVQAXPLVNYKAQ-SFYZADRCSA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-7(12(13,14)15)6-8(9(17)19-5)16-10(18)20-11(2,3)4/h7-8H,6H2,1-5H3,(H,16,18)/t7-,8+/m1/s1.
What are the key properties of methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 299.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11130321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).