(6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H22N2O3 — CID 100637780

IUPAC(6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCO[C@@H]1C[C@H]2C(=O)N(C(c3ccccc3)C(C)C)C(=O)N2C1
InChIInChI=1S/C17H22N2O3/c1-11(2)15(12-7-5-4-6-8-12)19-16(20)14-9-13(22-3)10-18(14)17(19)21/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14+,15?/m1/s1
InChIKeyHTEAYYPAXDRYNJ-GNXJLENFSA-N
MW302.37 g/mol
LogP2.44
Rot. Bonds4

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

(6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 100637780) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID100637780
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCO[C@@H]1C[C@H]2C(=O)N(C(c3ccccc3)C(C)C)C(=O)N2C1
InChIInChI=1S/C17H22N2O3/c1-11(2)15(12-7-5-4-6-8-12)19-16(20)14-9-13(22-3)10-18(14)17(19)21/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14+,15?/m1/s1
InChIKeyHTEAYYPAXDRYNJ-GNXJLENFSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 100637780) is (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CO[C@@H]1C[C@H]2C(=O)N(C(c3ccccc3)C(C)C)C(=O)N2C1.
What is the InChIKey of (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is HTEAYYPAXDRYNJ-GNXJLENFSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(2)15(12-7-5-4-6-8-12)19-16(20)14-9-13(22-3)10-18(14)17(19)21/h4-8,11,13-15H,9-10H2,1-3H3/t13-,14+,15?/m1/s1.
What are the key properties of (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 302.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 100637780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).