(7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C14H14F2N2O3 — CID 94385721

IUPAC(7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1C[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C14H14F2N2O3/c15-8-3-4-10(16)9(6-8)12(19)7-18-13(20)11-2-1-5-17(11)14(18)21/h3-4,6,11-12,19H,1-2,5,7H2/t11-,12-/m0/s1
InChIKeyJQJYHKBPFGHGPE-RYUDHWBXSA-N
MW296.27 g/mol
LogP1.42
Rot. Bonds3

About (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 94385721) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID94385721
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name(7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1C[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C14H14F2N2O3/c15-8-3-4-10(16)9(6-8)12(19)7-18-13(20)11-2-1-5-17(11)14(18)21/h3-4,6,11-12,19H,1-2,5,7H2/t11-,12-/m0/s1
InChIKeyJQJYHKBPFGHGPE-RYUDHWBXSA-N
XLogP1.42
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 56815008
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42946430
(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94189877
2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
(7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 92806988
1-(2,5-difluorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82217048
1-(2,5-difluorophenyl)-2-(2-methylpiperidin-1-yl)ethanol
CID 82217054
(1R)-1-(2,5-difluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95314003
(7aS)-2-[(2S)-2-hydroxy-3-naphthalen-2-ylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 125140214
(7aR)-2-[(2R)-2-hydroxy-3-naphthalen-2-ylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 125140213
2-[1-[2-(2,5-difluorophenyl)-2-hydroxyethyl]piperidin-3-yl]acetamide
CID 111565375
(5S,6R)-3-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 94385222

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 94385721) is (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1C[C@H](O)c1cc(F)ccc1F.
What is the InChIKey of (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is JQJYHKBPFGHGPE-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c15-8-3-4-10(16)9(6-8)12(19)7-18-13(20)11-2-1-5-17(11)14(18)21/h3-4,6,11-12,19H,1-2,5,7H2/t11-,12-/m0/s1.
What are the key properties of (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 296.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 94385721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).