(7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C16H20N2O3 — CID 99822120

IUPAC(7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C16H20N2O3/c19-13(9-8-12-5-2-1-3-6-12)11-18-15(20)14-7-4-10-17(14)16(18)21/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14-/m0/s1
InChIKeyWEGGNUNACJUMGC-KBPBESRZSA-N
MW288.35 g/mol
LogP1.41
Rot. Bonds5

About (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 99822120) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID99822120
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C16H20N2O3/c19-13(9-8-12-5-2-1-3-6-12)11-18-15(20)14-7-4-10-17(14)16(18)21/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14-/m0/s1
InChIKeyWEGGNUNACJUMGC-KBPBESRZSA-N
XLogP1.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 99822120) is (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1C[C@@H](O)CCc1ccccc1.
What is the InChIKey of (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is WEGGNUNACJUMGC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-13(9-8-12-5-2-1-3-6-12)11-18-15(20)14-7-4-10-17(14)16(18)21/h1-3,5-6,13-14,19H,4,7-11H2/t13-,14-/m0/s1.
What are the key properties of (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 288.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(2S)-2-hydroxy-4-phenylbutyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 99822120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).