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

C17H21F7N2O5 — CID 3682415

IUPACethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H21F7N2O5/c1-2-30-13(28)11-9-31-14(29)26(11)10-4-7-25(8-5-10)12(27)3-6-15(18,16(19,20)21)17(22,23)24/h10-11H,2-9H2,1H3
InChIKeyMKYJGPQKLLXIHQ-UHFFFAOYSA-N
MW466.35 g/mol
LogP2.97
Rot. Bonds6

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

ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (PubChem CID 3682415) has the molecular formula C17H21F7N2O5 and a molecular weight of 466.35 g/mol. Its IUPAC name is ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
PubChem CID3682415
Molecular FormulaC17H21F7N2O5
Molecular Weight466.35 g/mol
Exact Mass466.13
IUPAC Nameethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
SMILESCCOC(=O)C1COC(=O)N1C1CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C17H21F7N2O5/c1-2-30-13(28)11-9-31-14(29)26(11)10-4-7-25(8-5-10)12(27)3-6-15(18,16(19,20)21)17(22,23)24/h10-11H,2-9H2,1H3
InChIKeyMKYJGPQKLLXIHQ-UHFFFAOYSA-N
XLogP2.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate (CID 3682415) is ethyl 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 ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate is CCOC(=O)C1COC(=O)N1C1CCN(C(=O)CCC(F)(C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is MKYJGPQKLLXIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F7N2O5/c1-2-30-13(28)11-9-31-14(29)26(11)10-4-7-25(8-5-10)12(27)3-6-15(18,16(19,20)21)17(22,23)24/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 2-oxo-3-[1-[4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate?
ethyl 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 466.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 3682415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).