(7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C17H19N3O3 — CID 125137205

IUPAC(7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@]12CCCN1C(=O)N([C@H]1CCN(c3ccccc3)C1=O)C2=O
InChIInChI=1S/C17H19N3O3/c1-17-9-5-10-19(17)16(23)20(15(17)22)13-8-11-18(14(13)21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-,17+/m0/s1
InChIKeyMKUVDIKYDWPTON-SUMWQHHRSA-N
MW313.36 g/mol
LogP1.61
Rot. Bonds2

About (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 125137205) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID125137205
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@]12CCCN1C(=O)N([C@H]1CCN(c3ccccc3)C1=O)C2=O
InChIInChI=1S/C17H19N3O3/c1-17-9-5-10-19(17)16(23)20(15(17)22)13-8-11-18(14(13)21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-,17+/m0/s1
InChIKeyMKUVDIKYDWPTON-SUMWQHHRSA-N
XLogP1.61
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.61
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

(7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 125137056
(7aR)-2-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 125137274
(7aR)-7a-methyl-2-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 124883512
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
3-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 119323770
(7aS)-2-(4-hydroxy-4-pyridin-3-ylcyclohexyl)-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 167748962
(3S)-1-phenyl-3-piperazin-1-ylpyrrolidin-2-one;dihydrochloride
CID 67060834
3-(2-oxo-1-phenylpyrrolidin-3-yl)-5-propyl-1,3,4-oxadiazol-2-one
CID 75381237
3-fluoro-1-phenylpyrrolidin-2-one
CID 157010734
3-amino-1-phenylazepan-2-one
CID 59657864
(1S,8R)-8-methyl-1-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166444138
[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]azanium chloride
CID 11806028

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 125137205) is (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is C[C@]12CCCN1C(=O)N([C@H]1CCN(c3ccccc3)C1=O)C2=O.
What is the InChIKey of (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is MKUVDIKYDWPTON-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-17-9-5-10-19(17)16(23)20(15(17)22)13-8-11-18(14(13)21)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3/t13-,17+/m0/s1.
What are the key properties of (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 313.36 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 125137205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).