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

C14H15FN2O3 — CID 94189877

IUPAC(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1C[C@H](O)c1cccc(F)c1
InChIInChI=1S/C14H15FN2O3/c15-10-4-1-3-9(7-10)12(18)8-17-13(19)11-5-2-6-16(11)14(17)20/h1,3-4,7,11-12,18H,2,5-6,8H2/t11-,12-/m0/s1
InChIKeyIAMVCRHHLWRPTR-RYUDHWBXSA-N
MW278.28 g/mol
LogP1.29
Rot. Bonds3

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

(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 94189877) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is (7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID94189877
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1C[C@H](O)c1cccc(F)c1
InChIInChI=1S/C14H15FN2O3/c15-10-4-1-3-9(7-10)12(18)8-17-13(19)11-5-2-6-16(11)14(17)20/h1,3-4,7,11-12,18H,2,5-6,8H2/t11-,12-/m0/s1
InChIKeyIAMVCRHHLWRPTR-RYUDHWBXSA-N
XLogP1.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.29
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

(7aS)-2-[(2R)-2-(2,5-difluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94385721
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42946430
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-amino-2-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 107522877
2-[1-(3-fluorophenyl)ethyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944485
2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015600
(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-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
(7aS)-2-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 34062304
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95308653
(1S)-1-(3-fluorophenyl)-2-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 98757362

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 94189877) is (7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(2R)-2-(3-fluorophenyl)-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)c1cccc(F)c1.
What is the InChIKey of (7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is IAMVCRHHLWRPTR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H15FN2O3/c15-10-4-1-3-9(7-10)12(18)8-17-13(19)11-5-2-6-16(11)14(17)20/h1,3-4,7,11-12,18H,2,5-6,8H2/t11-,12-/m0/s1.
What are the key properties of (7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 278.28 g/mol, XLogP of 1.29, 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-(3-fluorophenyl)-2-hydroxyethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 94189877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).