(6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C13H18F3N3O3 — CID 124728858

IUPAC(6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCO[C@@H]1C[C@H]2C(=O)N([C@H]3CCN(CC(F)(F)F)C3)C(=O)N2C1
InChIInChI=1S/C13H18F3N3O3/c1-22-9-4-10-11(20)19(12(21)18(10)6-9)8-2-3-17(5-8)7-13(14,15)16/h8-10H,2-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyFLXXOIPSQSIMJT-AEJSXWLSSA-N
MW321.30 g/mol
LogP0.67
Rot. Bonds3

About (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124728858) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124728858
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name(6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCO[C@@H]1C[C@H]2C(=O)N([C@H]3CCN(CC(F)(F)F)C3)C(=O)N2C1
InChIInChI=1S/C13H18F3N3O3/c1-22-9-4-10-11(20)19(12(21)18(10)6-9)8-2-3-17(5-8)7-13(14,15)16/h8-10H,2-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyFLXXOIPSQSIMJT-AEJSXWLSSA-N
XLogP0.67
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(6R,7aR)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124728860
(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124918139
2-cyclohexyl-6-methoxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 43558111
3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 138999963
(6R,7aR)-6-methoxy-2-[(3S,5S)-5-methyl-2-oxo-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124729104
3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 175318874
4-amino-11-methoxy-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 3875204
7-ethyl-2-(2,2,2-trifluoroethyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 114430604
(3S)-3-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 122495210
2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxyacetic acid
CID 139512458
4-methylsulfanyl-1-(2,2,2-trifluoroethyl)piperidine
CID 146488819
1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbaldehyde
CID 84657695

Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 124728858) is (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CO[C@@H]1C[C@H]2C(=O)N([C@H]3CCN(CC(F)(F)F)C3)C(=O)N2C1.
What is the InChIKey of (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is FLXXOIPSQSIMJT-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-22-9-4-10-11(20)19(12(21)18(10)6-9)8-2-3-17(5-8)7-13(14,15)16/h8-10H,2-7H2,1H3/t8-,9+,10-/m0/s1.
What are the key properties of (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 321.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-methoxy-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124728858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).