tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one

C27H44F3N5O5 — CID 156733402

IUPACtert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC.CC(C)(C)OC(=O)N1CCOC1(C)C.COC1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O
InChIInChI=1S/C15H19F3N4O2.C10H19NO3.C2H6/c1-24-12-4-7-22(13(12)23)11-2-5-21(6-3-11)14-19-8-10(9-20-14)15(16,17)18;1-9(2,3)14-8(12)11-6-7-13-10(11,4)5;1-2/h8-9,11-12H,2-7H2,1H3;6-7H2,1-5H3;1-2H3
InChIKeySRNQZARGSIELHI-UHFFFAOYSA-N
MW575.67 g/mol
LogP4.73
Rot. Bonds3

About tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one

tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 156733402) has the molecular formula C27H44F3N5O5 and a molecular weight of 575.67 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID156733402
Molecular FormulaC27H44F3N5O5
Molecular Weight575.67 g/mol
Exact Mass575.33
IUPAC Nametert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC.CC(C)(C)OC(=O)N1CCOC1(C)C.COC1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O
InChIInChI=1S/C15H19F3N4O2.C10H19NO3.C2H6/c1-24-12-4-7-22(13(12)23)11-2-5-21(6-3-11)14-19-8-10(9-20-14)15(16,17)18;1-9(2,3)14-8(12)11-6-7-13-10(11,4)5;1-2/h8-9,11-12H,2-7H2,1H3;6-7H2,1-5H3;1-2H3
InChIKeySRNQZARGSIELHI-UHFFFAOYSA-N
XLogP4.73
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one (CID 156733402) is tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one is CC.CC(C)(C)OC(=O)N1CCOC1(C)C.COC1CCN(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1=O.
What is the InChIKey of tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is SRNQZARGSIELHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2.C10H19NO3.C2H6/c1-24-12-4-7-22(13(12)23)11-2-5-21(6-3-11)14-19-8-10(9-20-14)15(16,17)18;1-9(2,3)14-8(12)11-6-7-13-10(11,4)5;1-2/h8-9,11-12H,2-7H2,1H3;6-7H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one?
tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 575.67 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate;ethane;3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 156733402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).