[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C21H22F3NO5 — CID 10949941

IUPAC[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1CCN(c3cccc(C(F)(F)F)c3)C1=O)OC2=O
InChIInChI=1S/C21H22F3NO5/c1-18(2)19(3)8-9-20(18,30-16(19)27)17(28)29-14-7-10-25(15(14)26)13-6-4-5-12(11-13)21(22,23)24/h4-6,11,14H,7-10H2,1-3H3/t14-,19-,20+/m0/s1
InChIKeyQRSYHBHAQLVQCJ-PNHOKKKMSA-N
MW425.40 g/mol
LogP3.48
Rot. Bonds3

About [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 10949941) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID10949941
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Name[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1CCN(c3cccc(C(F)(F)F)c3)C1=O)OC2=O
InChIInChI=1S/C21H22F3NO5/c1-18(2)19(3)8-9-20(18,30-16(19)27)17(28)29-14-7-10-25(15(14)26)13-6-4-5-12(11-13)21(22,23)24/h4-6,11,14H,7-10H2,1-3H3/t14-,19-,20+/m0/s1
InChIKeyQRSYHBHAQLVQCJ-PNHOKKKMSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

2-[2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetate
CID 152760268
(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 93331962
5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 143901480
[4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-yl] acetate
CID 154239323
3-[bromo(triphenyl)-λ5-phosphanyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 140976510
3-methyl-1-[3-(trifluoromethyl)phenyl]-4-(2,5,5-trimethyloxolan-2-yl)pyrrolidin-2-one
CID 142259073
(3S)-N-[2-(4-methoxyphenyl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93331629
4,4,6-trimethyl-1-[3-(trifluoromethyl)phenyl]-1,5-diazocane
CID 146522074
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869
N-[[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
CID 110328375
2-methoxy-N-[[2-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-5-yl]methyl]benzamide
CID 110328391
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 10949941) is [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)[C@@]2(C)CC[C@]1(C(=O)O[C@H]1CCN(c3cccc(C(F)(F)F)c3)C1=O)OC2=O.
What is the InChIKey of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is QRSYHBHAQLVQCJ-PNHOKKKMSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-18(2)19(3)8-9-20(18,30-16(19)27)17(28)29-14-7-10-25(15(14)26)13-6-4-5-12(11-13)21(22,23)24/h4-6,11,14H,7-10H2,1-3H3/t14-,19-,20+/m0/s1.
What are the key properties of [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 425.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 10949941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).