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

C12H16F3N3O2 — CID 124918139

IUPAC(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)7-16-5-3-8(6-16)18-10(19)9-2-1-4-17(9)11(18)20/h8-9H,1-7H2/t8-,9-/m0/s1
InChIKeySHHAZAZVTFVKNV-IUCAKERBSA-N
MW291.27 g/mol
LogP1.05
Rot. Bonds2

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

(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124918139) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is (7aS)-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(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124918139
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c13-12(14,15)7-16-5-3-8(6-16)18-10(19)9-2-1-4-17(9)11(18)20/h8-9H,1-7H2/t8-,9-/m0/s1
InChIKeySHHAZAZVTFVKNV-IUCAKERBSA-N
XLogP1.05
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
(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
(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124889829
(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124883542
3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 138999963
3-pyrrolidin-1-yl-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 175318874
(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124726394
(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 119033791
(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124729264
1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 42950662
(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124890560

Frequently Asked Questions

What is the IUPAC name of (7aS)-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 (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) is (7aS)-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 (7aS)-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 (7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of (7aS)-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 SHHAZAZVTFVKNV-IUCAKERBSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c13-12(14,15)7-16-5-3-8(6-16)18-10(19)9-2-1-4-17(9)11(18)20/h8-9H,1-7H2/t8-,9-/m0/s1.
What are the key properties of (7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-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 291.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-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 124918139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).