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

C16H17F2N3O2 — CID 124883542

IUPAC(7aR)-2-[(3S)-1-(2,6-difluorophenyl)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(c2c(F)cccc2F)C1
InChIInChI=1S/C16H17F2N3O2/c17-11-3-1-4-12(18)14(11)19-8-6-10(9-19)21-15(22)13-5-2-7-20(13)16(21)23/h1,3-4,10,13H,2,5-9H2/t10-,13+/m0/s1
InChIKeyMRUNOWWCFGFQIB-GXFFZTMASA-N
MW321.33 g/mol
LogP1.97
Rot. Bonds2

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

(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124883542) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124883542
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(7aR)-2-[(3S)-1-(2,6-difluorophenyl)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(c2c(F)cccc2F)C1
InChIInChI=1S/C16H17F2N3O2/c17-11-3-1-4-12(18)14(11)19-8-6-10(9-19)21-15(22)13-5-2-7-20(13)16(21)23/h1,3-4,10,13H,2,5-9H2/t10-,13+/m0/s1
InChIKeyMRUNOWWCFGFQIB-GXFFZTMASA-N
XLogP1.97
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 124883542) is (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(3S)-1-(2,6-difluorophenyl)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(c2c(F)cccc2F)C1.
What is the InChIKey of (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is MRUNOWWCFGFQIB-GXFFZTMASA-N. The full InChI is InChI=1S/C16H17F2N3O2/c17-11-3-1-4-12(18)14(11)19-8-6-10(9-19)21-15(22)13-5-2-7-20(13)16(21)23/h1,3-4,10,13H,2,5-9H2/t10-,13+/m0/s1.
What are the key properties of (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 321.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124883542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).