(3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C16H24F3N3O2 — CID 129421933

IUPAC(3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@H](c1ncc(C(C)(C)C)o1)N(C)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H24F3N3O2/c1-10(13-20-8-12(24-13)15(2,3)4)21(5)11-6-7-22(14(11)23)9-16(17,18)19/h8,10-11H,6-7,9H2,1-5H3/t10-,11+/m1/s1
InChIKeyFEUPFYAYCDYEQA-MNOVXSKESA-N
MW347.38 g/mol
LogP3.13
Rot. Bonds4

About (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 129421933) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID129421933
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name(3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@H](c1ncc(C(C)(C)C)o1)N(C)[C@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H24F3N3O2/c1-10(13-20-8-12(24-13)15(2,3)4)21(5)11-6-7-22(14(11)23)9-16(17,18)19/h8,10-11H,6-7,9H2,1-5H3/t10-,11+/m1/s1
InChIKeyFEUPFYAYCDYEQA-MNOVXSKESA-N
XLogP3.13
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 129421933) is (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is C[C@H](c1ncc(C(C)(C)C)o1)N(C)[C@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is FEUPFYAYCDYEQA-MNOVXSKESA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-10(13-20-8-12(24-13)15(2,3)4)21(5)11-6-7-22(14(11)23)9-16(17,18)19/h8,10-11H,6-7,9H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 347.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 129421933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).