(3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C15H21F3N4O2 — CID 129490443

IUPAC(3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCn1cc([C@@H]2OCC[C@H]2CN[C@H]2CCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C15H21F3N4O2/c1-21-8-11(7-20-21)13-10(3-5-24-13)6-19-12-2-4-22(14(12)23)9-15(16,17)18/h7-8,10,12-13,19H,2-6,9H2,1H3/t10-,12-,13+/m0/s1
InChIKeyZPXDFUHRIOUBOW-WCFLWFBJSA-N
MW346.35 g/mol
LogP1.25
Rot. Bonds5

About (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 129490443) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID129490443
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Name(3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCn1cc([C@@H]2OCC[C@H]2CN[C@H]2CCN(CC(F)(F)F)C2=O)cn1
InChIInChI=1S/C15H21F3N4O2/c1-21-8-11(7-20-21)13-10(3-5-24-13)6-19-12-2-4-22(14(12)23)9-15(16,17)18/h7-8,10,12-13,19H,2-6,9H2,1H3/t10-,12-,13+/m0/s1
InChIKeyZPXDFUHRIOUBOW-WCFLWFBJSA-N
XLogP1.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 71928588
3-[[2-(1-Methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71928668
(3R)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97009835
(3R)-3-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 97009837
3,3-difluoro-N-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]pyrrolidine-1-carboxamide
CID 128736970
(3S)-3-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129490442
(2S,3S)-N-(2,2-difluoropropyl)-2-(1-ethylpyrazol-4-yl)oxolane-3-carboxamide
CID 137980549
(2S,3S)-2-(1-ethylpyrazol-4-yl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]oxolane-3-carboxamide
CID 138000703
3-[(1-Methylpyrazol-4-yl)methyl]-1-[2-[5-(trifluoromethyl)oxolan-2-yl]ethyl]-1,4-diazepane-2,5-dione
CID 166434002
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-1-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 167966431
3-[[2-(1-Ethylpyrazol-4-yl)oxolan-3-yl]methylamino]-5-methyloxolan-2-one
CID 71872754
2-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methylamino]-N-prop-2-enylpropanamide
CID 71872755

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 129490443) is (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is Cn1cc([C@@H]2OCC[C@H]2CN[C@H]2CCN(CC(F)(F)F)C2=O)cn1.
What is the InChIKey of (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is ZPXDFUHRIOUBOW-WCFLWFBJSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-21-8-11(7-20-21)13-10(3-5-24-13)6-19-12-2-4-22(14(12)23)9-15(16,17)18/h7-8,10,12-13,19H,2-6,9H2,1H3/t10-,12-,13+/m0/s1.
What are the key properties of (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 346.35 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 129490443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).