(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H20N2O5 — CID 94017448

IUPAC(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(=O)c1cccc(OC[C@@H](O)CN2C(=O)[C@H]3CCCN3C2=O)c1
InChIInChI=1S/C17H20N2O5/c1-11(20)12-4-2-5-14(8-12)24-10-13(21)9-19-16(22)15-6-3-7-18(15)17(19)23/h2,4-5,8,13,15,21H,3,6-7,9-10H2,1H3/t13-,15+/m0/s1
InChIKeyCHDHQBHHYGBQGP-DZGCQCFKSA-N
MW332.36 g/mol
LogP1.06
Rot. Bonds6

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

(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 94017448) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID94017448
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC(=O)c1cccc(OC[C@@H](O)CN2C(=O)[C@H]3CCCN3C2=O)c1
InChIInChI=1S/C17H20N2O5/c1-11(20)12-4-2-5-14(8-12)24-10-13(21)9-19-16(22)15-6-3-7-18(15)17(19)23/h2,4-5,8,13,15,21H,3,6-7,9-10H2,1H3/t13-,15+/m0/s1
InChIKeyCHDHQBHHYGBQGP-DZGCQCFKSA-N
XLogP1.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8aR)-2-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94825862
(8aR)-2-[(2S)-2-hydroxy-3-phenoxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94796145
(7aR)-2-[(2S)-3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 94182311
(7aR)-2-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 92806988
(8aS)-2-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94797589
(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94784188
(8aR)-2-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 97262724
2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015600
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 47015597
(8aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 52541592
(8aS)-2-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94183434
(7aS)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 95151463

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 94017448) is (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CC(=O)c1cccc(OC[C@@H](O)CN2C(=O)[C@H]3CCCN3C2=O)c1.
What is the InChIKey of (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is CHDHQBHHYGBQGP-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11(20)12-4-2-5-14(8-12)24-10-13(21)9-19-16(22)15-6-3-7-18(15)17(19)23/h2,4-5,8,13,15,21H,3,6-7,9-10H2,1H3/t13-,15+/m0/s1.
What are the key properties of (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 332.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(2S)-3-(3-acetylphenoxy)-2-hydroxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 94017448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).