methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

C16H19F7N2O5 — CID 74226026

IUPACmethyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H19F7N2O5/c1-29-12(27)10-8-30-13(28)25(10)9-3-6-24(7-4-9)11(26)2-5-14(17,15(18,19)20)16(21,22)23/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyCWSHUUHNGRLJEY-JTQLQIEISA-N
MW452.32 g/mol
LogP2.58
Rot. Bonds5

About methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate

methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 74226026) has the molecular formula C16H19F7N2O5 and a molecular weight of 452.32 g/mol. Its IUPAC name is methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID74226026
Molecular FormulaC16H19F7N2O5
Molecular Weight452.32 g/mol
Exact Mass452.12
IUPAC Namemethyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C16H19F7N2O5/c1-29-12(27)10-8-30-13(28)25(10)9-3-6-24(7-4-9)11(26)2-5-14(17,15(18,19)20)16(21,22)23/h9-10H,2-8H2,1H3/t10-/m0/s1
InChIKeyCWSHUUHNGRLJEY-JTQLQIEISA-N
XLogP2.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 74226026) is methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is COC(=O)[C@@H]1COC(=O)N1C1CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is CWSHUUHNGRLJEY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19F7N2O5/c1-29-12(27)10-8-30-13(28)25(10)9-3-6-24(7-4-9)11(26)2-5-14(17,15(18,19)20)16(21,22)23/h9-10H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 452.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74226026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).